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16 Molecular Physics and Physical Chemistry
16.1 Structure and Properties
AABU_v1_0 POETA
Determination of proteinic structures: an experimentation program.
B. Coghlan, S. Fraga
Comput. Phys. Commun. 36(1985)391
AABU_v1_0 0001 AGAB
Association of proteins: adaptation and coupling of two available programs.
L. Seijo, B. Coghlan, S. Fraga
Comput. Phys. Commun. 41(1986)169
AAFL_v1_0 IPPP
IPPP: a program for the RPA calculation of transmission mechanisms of spin-spin coupling constants.
A.R. Engelmann, M.A. Natiello, G.E. Scuseria, R.H. Contreras
Comput. Phys. Commun. 39(1986)409
AAFN_v1_0 LBEXP
One-dimensional vibrational eigenvalue problem with numerical potentials.
E. Yurtsever, M. Pehlivan
Comput. Phys. Commun. 39(1986)431
AAPD_v1_0 SYMMET
Generation of symmetry-adapted functions for molecular calculations.
L. Skala
Comput. Phys. Commun. 24(1981)135
AAPD_v2_0 SYMMET VERSION 2
A new version of the program for the generation of symmetry-adapted functions for molecular calculations.
L. Skala
Comput. Phys. Commun. 58(1990)343
AAQL_v1_0 PSEPOT
Pseudopotential matrix elements in the Gaussian basis.
M. Kolar
Comput. Phys. Commun. 23(1981)275
AAQM_v1_0 PSEPO1
Pseudopotential matrix elements in the Gaussian basis.
M. Kolar
Comput. Phys. Commun. 23(1981)275
AAQN_v1_0 COMPANGI
Pseudopotential matrix elements in the Gaussian basis.
M. Kolar
Comput. Phys. Commun. 23(1981)275
AATT_v1_0 DIRIGE
DIRIGE: a program for calculating eigenvalues and initial values of log derivative eigenfunctions for a diatomic molecule.
M. Dagher, H. Kobeissi
Comput. Phys. Commun. 46(1987)445
ABFS_v1_0 HONDO VERSION 7.0
The general atomic and molecular electronic structure system HONDO: version 7.0.
M. Dupuis, J.D. Watts, H.O. Villar, G.J.B. Hurst
Comput. Phys. Commun. 52(1989)415
ABFV_v1_0 CAMM
Cumulative atomic multipole moments and point charge models describing molecular charge distribution.
A. Sawaryn, W.A. Sokalski
Comput. Phys. Commun. 52(1989)397
ABHG_v1_0 ARIADNE-88
ARIADNE-88: an ab initio monoconfigurational closed and open shell direct electronic energy calculation using elementary Jacobi rotations.
R. Carbo, B. Calabuig
Comput. Phys. Commun. 52(1989)345
ABHV_v1_0 FCI
A determinant based full configuration interaction program.
P.J. Knowles, N.C. Handy
Comput. Phys. Commun. 54(1989)75
ABJG_v1_0 MOLSIMIL-88
MOLSIMIL-88: molecular similarity calculations using a CNDO-like approximation.
R. Carbo, B. Calabuig
Comput. Phys. Commun. 55(1989)117
ABJJ_v1_0 GJVGEN
Orthogonal generalized Jacobi coordinates for N-body systems.
K. Davie, R. Wallace
Comput. Phys. Commun. 55(1989)463
ABXA_v1_0 DIAB
Non-adiabatic transformation of quantum chemistry energy hypersurfaces.
M.C. Bacchus-Montabonel, P. Vermeulin
Comput. Phys. Commun. 30(1983)163
ACBG_v1_0 AMYRVF
Pair potential calculation of molecular associations: a vectorized version.
F. Torrens, E. Orti, J. Sanchez-Marin
Comput. Phys. Commun. 66(1991)341
ACBU_v1_0 Fit-PowPad
A fitting program for potential energy surfaces of bent triatomic molecules.
D.J. Searles, E.I. von Nagy-Felsobuki
Comput. Phys. Commun. 67(1992)527
ACEO_v1_0 AMYR
Molecular associations.
S. Fraga
Comput. Phys. Commun. 29(1983)351
ACEO_v1_0 0001 AGAB
Association of proteins: adaptation and coupling of two available programs.
L. Seijo, B. Coghlan, S. Fraga
Comput. Phys. Commun. 41(1986)169
ACFD_v1_0 ASYMTOP
A program to generate the symmetry-adapted rotational eigenfunctions and energy levels for asymmetric top molecules.
A. Jain, D.G. Thompson
Comput. Phys. Commun. 30(1983)301
ACFD_v1_0 000A CORRECTION 18/10/84
A program to generate the symmetry-adapted rotational eigenfunctions and energy levels for asymmetric top molecules. (C.P.C. 30(1983)301).
A. Jain, D.G. Thompson
Comput. Phys. Commun. 34(1985)427
ACFH_v1_0 DIAD
Determination of antigenic determinants.
S. Fraga
Comput. Phys. Commun. 30(1983)325
ACHN_v1_0 ccMBPT-4t
Diagrammatic many-body perturbation expansion for atoms and moleucles. VIII. ccMBPT-4t.
D. Moncrieff, V.R. Saunders, S. Wilson
Comput. Phys. Commun. 70(1992)345
ACJS_v1_0 SSM
SSM: a set of subprograms for calculating eigenvalues for a diatomic molecule using a simplified shooting method.
A. El-Hajj, H. Kobeissi, M. Korek
Comput. Phys. Commun. 74(1993)297
ACTF_v1_0 fhi93cp
Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory.
R. Stumpf, M. Scheffler
Comput. Phys. Commun. 79(1994)447
ACXF_v1_0 MBPT ORGANIZATION
Diagrammatic many-body perturbation expansion for atoms and molecules: I. General organization.
D.M. Silver
Comput. Phys. Commun. 14(1978)71
ACXG_v1_0 MBPT LADDER DIAGRAMS
Diagrammatic many-body perturbation expansion for atoms and molecules: II. Second-order and third-order ladder energies.
D.M. Silver
Comput. Phys. Commun. 14(1978)81
ACXH_v1_0 MBPT RING DIAGRAMS
Diagrammatic many-body perturbation expansion for atoms and molecules: III. Third-order ring energies.
S. Wilson
Comput. Phys. Commun. 14(1978)91
ACXN_v1_0 MSXALPHA
A compact program of the SCF-Xalpha scattered wave method.
S. Katsuki, P. Palting, S. Huzinaga
Comput. Phys. Commun. 14(1978)13
ACXN_v1_0 000ACORRECTION 07/09/79
A compact program of the SCF-Xalpha scattered wave method. (C.P.C. 14(1978)13).
S. Katsuki, P. Palting, S. Huzinaga
Comput. Phys. Commun. 18(1979)441
ACXN_v2_0 MSXALPHA/II
A compact program of the SCF-Xalpha scattered wave method: Version II.
S. Katsuki, M. Klobukowski, P. Palting
Comput. Phys. Commun. 25(1982)39
ACYY_v1_0 IBMOL-7
A program to introduce local symmetry in ab initio computations of molecules: IBMOL-7.
E. Ortoleva, G. Castiglione, E. Clementi
Comput. Phys. Commun. 19(1980)337
ADCJ_v1_0 MORPHY
MORPHY, a program for an automated "Atoms in Molecules" analysis.
P.L.A. Popelier
Comput. Phys. Commun. 93(1996)212
ADCW_v1_0 fhi95force
Force calculation and atomic-structure optimization for the full- potential linearized augmented plane-wave code WIEN.
B. Kohler, S. Wilke, M. Scheffler, R. Kouba, C. Ambrosch-Draxl
Comput. Phys. Commun. 94(1996)31
ADEB_v1_0 2dhf
A numerical Hartree-Fock program for diatomic molecules.
J. Kobus, L. Laaksonen, D. Sundholm
Comput. Phys. Commun. 98(1996)346
ADEB_v2_0 2dhf
A finite difference Hartree-Fock program for atoms and diatomic molecules
Jacek Kobus
Comput. Phys. Commun. 184(2013)799
ADFH_v1_0 fderiv
Generation of functional derivatives in Kohn-Sham density-functional theory. See erratum Comp. Phys. Commun. 103(1997)95.
P. Jemmer, P.J. Knowles
Comput. Phys. Commun. 100(1997)93
ADHJ_v1_0 MOEXVA
Determination of momentum expectation values for polyatomic molecules.
J.M. Garcia de la Vega, B. Miguel
Comput. Phys. Commun. 109(1998)34
ADHK_v1_0 GFIT3C
Global fit of ab initio potential energy surfaces: I. Triatomic systems.
A. Aguado, C. Tablero, M. Paniagua
Comput. Phys. Commun. 108(1998)259
ADIW_v1_0 AMYR 2
AMYR 2: a new version of a computer program for pair potential calculation of molecular associations.
F. Torrens, M. Rubio, J. Sanchez-Marin
Comput. Phys. Commun. 115(1998)87
ADLC_v1_0 KALLC90 and KALLPC
The permanent of 0,1 matrices and Kallman's algorithm.
G. Delic, G.G. Cash
Comput. Phys. Commun. 124(2000)315
ADLV_v1_0 IPA, SCHROED
Construction of potential curves for diatomic molecular states by the IPA method.
A. Pashov, W. Jastrzebski, P. Kowalczyk
Comput. Phys. Commun. 128(2000)622
ADMG_v2_0 SCELib
SCELib2: The New Revision of SCELib, the Parallel Computational Library of Molecular Properties in the Single Center Approach.
N. Sanna, G. Morelli
Comput. Phys. Commun. 162(2004)51
ADMY_v1_0 mcci
A Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots.
L. Tong, M. Nolan, T. Cheng, J.C. Greer
Comput. Phys. Commun. 131(2000)142
ADNB_v1_0 GFIT4C
Global fit of ab initio potential energy surfaces: II.1. Tetraatomic systems ABCD.
A. Aguado, C. Tablero, M. Paniagua
Comput. Phys. Commun. 134(2001)97
ADOV_v1_0 GFIT4C-2
Global fit of ab initio potential energy surfaces: II.2. Tetratomic systems A2B2 and ABC2.
C. Tablero, A. Aguado, M. Paniagua
Comput. Phys. Commun. 140(2001)412
ADQD_v1_0 PAROPT
Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces.
J.M. Hayes, J.C. Greer
Comput. Phys. Commun. 147(2002)803
ADTU_v1_0 FRETsg
FRETsg: biomolecular structure model building from multiple FRET experiments.
G.F. Schroder, H. Grubmuller
Comput. Phys. Commun. 158(2004)150
ADUH_v2_0 BETHE
Generation of molecular symmetry orbitals for the point and double groups
K. Rykhlinskaya, S. Fritzsche
Comput. Phys. Commun. 171(2005)119
ADUH_v3_0 BETHE
Generation of Clebsch-Gordan coefficients for the point and double groups
K. Rykhlinskaya, S. Fritzsche
Comput. Phys. Commun. 174(2006)903
ADUN_v1_0 WAVR4
New vibration-rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4.
Igor N. Kozin, Mark M. Law, Jonathan Tennyson, Jeremy M. Hutson
Comput. Phys. Commun. 163(2004)117
ADYB_v1_0 MERGAM
A Programmable Optimization Environment using the GAMESS-US and MERLIN/MCL packages. Applications on Intermolecular Interaction Energies.
Fanis G. Kalatzis, Dimitris G. Papageorgiou, Ioannis N. Demetropoulos
Comput. Phys. Commun. 175(2006)359
ADZP_v1_0 MontePython
MontePython: Implementing Quantum Monte Carlo using Python
Jon Kristian Nilsen
Comput. Phys. Commun. 177(2007)799
ADZQ_v1_0 msct.m
The MATHSCOUT Mathematica package to postprocess the output of other scientific programs
Michael P. Barnett, Joseph F. Capitani
Comput. Phys. Commun. 177(2007)944
AECN_v1_0 cindo.x
Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO models
Sridhar Sahu, Alok Shukla
Comput. Phys. Commun. 180(2009)724
AEDL_v1_0 DAMQT1.0
DAMQT: a graphical package for the analysis of electron density in molecules
Rafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema. David Zorrilla
Comput. Phys. Commun. 180(2009)1654
AEDL_v2_0 DAMQT 2.0
DAMQT 2.0: a new version of the DAMQT package for the analysis of electron density in molecules
Rafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla
Comput. Phys. Commun. 192(2015)289
AEFW_v1_0 ppp.x
A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser-Parr-Pople model
Priya Sony, Alok Shukla
Comput. Phys. Commun. 181(2010)821
AEGI_v1_0 NWChem
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong
Comput. Phys. Commun. 181(2010)1477
AEHC_v1_0 CAVE
CAVE: A Package for Detection and Quantitative Analysis of Internal Cavities in a System of Overlapping Balls: Application to Proteins.
Ján Busa, Shura Hayryan, Chin-Kun Hu, Jaroslav Skrivánek, Ming-Chya Wu
Comput. Phys. Commun. 181(2010)2116
AEHC_v2_0 CAVE-CL, CAVE C
CAVE-CL: An OpenCL version of the package for detection and quantitative analysis of internal cavities in a system of overlapping balls: application to proteins.
Ján Busa Jr., Ján Busa, Shura Hayryan, Chin-Kun Hu, Ming-Chya Wu
Comput. Phys. Commun. 190(2015)224
AEIA_v1_0 edgecount
Armchair or Zigzag? A tool for characterizing graphene edge
Abhishek K. Singha, Evgeni S. Penev, Boris I. Yakobson
Comput. Phys. Commun. 182(2011)804
AEMU_v1_0 LIBXC
LIBXC: a library of exchange and correlation functionals for density functional theory
Miguel A. L. Marques, Micael J. T. Oliveira, Tobias Burnus
Comput. Phys. Commun. 183(2012)2272
AENV_v1_0 md2fret
In silico FRET from simulated dye dynamics
Martin Hoefling, Helmut Grubmüller
Comput. Phys. Commun. 184(2013)841
AEPU_v1_0 ThreeBSCbSSR
Three-body systems with Coulomb interaction. Bound and quasi-bound S-states.
Evgeny Z. Liverts, Nir Barnea
Comput. Phys. Commun. 184(2013)2596
AEQO_v1_0 CPLAP
Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds
J. Buckeridge, D.O. Scanlon, A. Walsh, C.R.A. Catlow
Comput. Phys. Commun. 185(2014)330
AEQS_v1_0 CMIstark
CMIstark: Python package for the Stark-effect calculation and symmetry classication of linear, symmetric and asymmetric top wavefunctions in dc electric fields
Yuan-Pin Chang, Frank Filsinger, Boris G. Sartakov, Jochen Küpper
Comput. Phys. Commun. 185(2014)339
AERK_v1_0 MolSOC v0.1
MolSOC: A Spin-Orbit Coupling Code
Sandro Giuseppe Chiodo, Monica Leopoldini
Comput. Phys. Commun. 185(2014)676
AERQ_v1_0 SYMPLER
SYMPLER: SYMbolic ParticLE simulatoR with grid-computing interface
David Kauzlarić, Marek Dynowski, Lars Pastewka, Andreas Greiner, Jan G. Korvink
Comput. Phys. Commun. 185(2014)1085
AESE_v1_0 CheMPS2
CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry
Sebastian Wouters, Ward Poelmans, Paul W. Ayers, Dimitri Van Neck
Comput. Phys. Commun. 185(2014)1501
AESE_v2_0 CheMPS2
CheMPS2: improved DMRG-SCF routine and correlation functions
Sebastian Wouters, Ward Poelmans, Stijn De Baerdemacker, Paul W. Ayers, Dimitri Van Neck
Comput. Phys. Commun. 191(2015)235
AETN_v1_0 GPU-accelerated DPD Package for LAMMPS
Accelerating Dissipative Particle Dynamics Simulations on GPUs: Algorithms, Numerics and Applications
Yu-Hang Tang, George Em Karniadakis
Comput. Phys. Commun. 185(2014)2809
AEUO_v1_0 MonteGrappa
MonteGrappa: An iterative Monte Carlo program to optimize biomolecular potentials in simplified models
G. Tiana, F. Villa, Y. Zhan, R. Capelli, C. Paissoni, P. Sormanni, E. Heard, L. Giorgetti, R. Meloni
Comput. Phys. Commun. 186(2015)104
AEWE_v1_0 SLIMP
SLIMP: Strong Laser Interaction Model Package for atoms and molecules
Bin Zhang, Zengxiu Zhao
Comput. Phys. Commun. 192(2015)330
AEWN_v1_0 DMTDHF
DMTDHF: A full dimensional time-dependent Hartree-Fock program for diatomic molecules in strong laser fields
Bin Zhang, Jianmin Yuan, Zengxiu Zhao
Comput. Phys. Commun. 194(2015)84
AEWS_v1_0 QMMMW
QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS
Changru Ma, Layla Martin-Samos, Stefano Fabris, Alessandro Laio, Simone Piccinin
Comput. Phys. Commun. 195(2015)191
AEWY_v1_0 MEAMfit
MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code
Andrew Ian Duff, M. W. Finnis, Philippe Maugis, Barend. J. Thijsse, Marcel H. F. Sluiter
Comput. Phys. Commun. 196(2015)439
AEWY_v1_1 MEAMfit
MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code
Andrew Ian Duff
Comput. Phys. Commun. 203(2016)354
AEXI_v1_0 DensToolKit
DensToolKit: a comprehensive open-source package for analyzing the electron density and its derivative scalar and vector fields
J. M. Solano-Altamirano, Julio M. Hernández-Pérez
Comput. Phys. Commun. 196(2015)362
AEXO_v1_0 NuSol
NuSol - Numerical Solver for the 3D Stationary Nuclear Schrödinger Equation
Timo Graen, Helmut Grubmuller
Comput. Phys. Commun. 198(2016)169
AEZH_v1_0 BASDet
BASDet: Bayesian Approach(es) for Structure Determination from Single Molecule X-ray Diffraction Images
Michal Walczak, Helmut Grubmüller
Comput. Phys. Commun. 201(2016)159
AFAK_v1_0 Amp
Amp: A modular approach to machine learning in atomistic simulations
Alireza Khorshidi, Andrew Peterson
Comput. Phys. Commun. 207(2016)310
AFAS_v1_0 MDBenchmarks
An analytical benchmark and a Mathematica program for MD codes: testing LAMMPS on the 2nd generation Brenner potential
Antonino Favata, Andrea Micheletti, Seunghwa Ryu, Nicola M. Pugno
Comput. Phys. Commun. 207(2016)426
16.2 Spectra
AAFY_v1_0 DBLSIG2
A Fortran program for the calculation of hyperfine structure in the rotational transition of a doublet sigma diatomic molecule. II. Magnetic and electric quadrupole interaction from both nuclei.
K.P.R. Nair
Comput. Phys. Commun. 41(1986)59
AAHJ_v1_0 CARS
CARS spectral profiles for homonuclear diatomic molecules.
W.M. Shaub, S. Lemont, A.B. Harvey
Comput. Phys. Commun. 16(1978)73
AALG_v1_0 CARS SPECTRAL PROFILES
Algorithms for calculating coherent anti-Stokes Raman spectra: application to several small molecules.
J.C. Luthe, E.J. Beiting, F.Y. Yueh
Comput. Phys. Commun. 42(1986)73
ABAA_v1_0 UPEAK
UPEAK: spectro-oriented routine for mixture decomposition.
V.B. Zlokazov
Comput. Phys. Commun. 13(1977)389
ABAB_v1_0 DOMUS
DOMUS: a program for the analysis of two-dimensional spectra.
V.B. Zlokazov
Comput. Phys. Commun. 18(1979)281
ABBA_v1_0 ASYROT PC
A new version of ASYROT for the HP Vectra or any IBM AT compatible computer.
R.H. Judge
Comput. Phys. Commun. 47(1987)361
ABHL_v1_0 SIMULDENS
Computer simulation of FT-NMR multiple pulse experiment.
A. Allouche, G. Pouzard
Comput. Phys. Commun. 54(1989)171
ABKD_v1_0 RITZ COMBINATION PRINCIPLE
Program for fitting transition energies into a level scheme according to the combination principle.
I.R. Williams
Comput. Phys. Commun. 1(1970)465
ACDC_v1_0 DBLSIG
A Fortran program for the calculation of hyperfine structure and Stark effect in the rotational transition of a 2sigma diatomic molecule.
K.P.R. Nair
Comput. Phys. Commun. 34(1984)163
ACDD_v1_0 ASYTOP
ASYTOP: a program for detailed analysis of gas phase magnetic resonance spectra of asymmetric top molecules.
T.J. Sears
Comput. Phys. Commun. 34(1984)123
ACDS_v1_0 ASYROT
Computer assistance in the analysis of molecular spectra. I. Rotational structure of high resolution singlet-singlet bands.
F.W. Birss, D.A. Ramsay
Comput. Phys. Commun. 38(1985)83
ACPS_v1_0 Frasyrot
An extended version of "ASYROT".
C. Zauli
Comput. Phys. Commun. 79(1994)555
ACRW_v1_0 ROSCOS
Analysis of the intensity distribution in the rotational structure of the electronic spectra of diatomic molecules by computer simulation.
R.Ch. Baas, C.I.M. Beenakker
Comput. Phys. Commun. 8(1974)236
ADAC_v1_0 DIFCARS
DIFCARS: a versatile model of CARS signal generation.
W. Kaabar, R.E. Teets, R. Devonshire
Comput. Phys. Commun. 86(1995)162
ADCA_v1_0 STROTAB
Computer assisted analysis of singlet-triplet rotational spectra: application to case (A), case (B) and case (AB) coupling cases in polyatomic molecules.
R.H. Judge, E.D. Womeldorf, R.A. Morris, D.E. Shimp, D.J. Clouthier, D.L. Joo, D.C. Moule
Comput. Phys. Commun. 93(1996)241
ADCA_v2_0 STROTAB version number: 2
A New Graphical Version of STROTAB: The Analysis and Fitting of Singlet-Triplet Spectra of Asymmetric Top Molecules in the Prolate or Oblate Limits.
John Kodet, Richard H. Judge
Comput. Phys. Commun. 176(2007)601
ADHG_v1_0 POMULT
POMULT: a program for computing periodic orbits in Hamiltonian systems based on multiple shooting algorithms.
S.C. Farantos
Comput. Phys. Commun. 108(1998)240
ADNL_v1_0 AsyrotWin
AsyrotWin: a 32-bit Windows version of Asyrot, a program for the analysis of high resolution singlet-singlet band spectra of asymmetric tops.
R.H. Judge, D.J. Clouthier
Comput. Phys. Commun. 135(2001)293
ADSW_v1_0 aCLIMAX4.0.1
ACLIMAX 4.0.1, The new version of the software for analysing and interpreting INS spectra.
A.J. Ramirez-Cuesta
Comput. Phys. Commun. 157(2004)226
ADUN_v1_0 WAVR4
New vibration-rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4.
Igor N. Kozin, Mark M. Law, Jonathan Tennyson, Jeremy M. Hutson
Comput. Phys. Commun. 163(2004)117
AEAL_v1_0 RT3
RT3: A Windows Program for the Renner-Teller Analysis of 2Π States of Triatomic Molecules
Sheng-Gui He, Dennis J. Clouthier
Comput. Phys. Commun. 178(2008)676
AECZ_v1_0 Gmat
Gmat Version 1.0. A software tool for the computation of the rovibrational G matrix.
M. E. Castro, A. Niño, C. Muñoz-Caro
Comput. Phys. Commun. 180(2009)1183
AECZ_v2_0 Gmat 2.1
Heuristic computation of the rovibrational G matrix in optimized molecule-fixed axes. Gmat 2.1
M.E. Castro, A. Niño, C. Muñoz-Caro
Comput. Phys. Commun. 181(2010)1471
AEGI_v1_0 NWChem
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong
Comput. Phys. Commun. 181(2010)1477
AEGM_v1_0 TSIG_COMP
A code for analysis of the fine structure in near-rigid weakly-bonded open-shell complexes that consist of a diatomic radical in a 3Σ state and a closed-shell molecule
Wafaa Fawzy
Comput. Phys. Commun. 181(2010)1789
AEIX_v1_0 turboTDDFT
turboTDDFT - a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, Stefano Baroni
Comput. Phys. Commun. 182(2011)1744
AEIX_v2_0 turboTDDFT 2.0
turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
Xiaochuan Ge, Simon J. Binnie, Dario Rocca, Ralph Gebauer, Stefano Baroni
Comput. Phys. Commun. 185(2014)2080
AEKZ_v1_0 6912C
An efficient code for calculation of the 6C, 9C and 12C symbols for C3v, Td and Oh point groups
A.V. Nikitin
Comput. Phys. Commun. 183(2012)733
AELG_v1_0 BerkeleyGW
BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, Steven G. Louie
Comput. Phys. Commun. 183(2012)1269
AEVU_v1_0 EVAN
Efficient Hybrid-Symbolic methods for Quantum Mechanical Calculations
Tony C. Scott, Wenxing Zhang
Comput. Phys. Commun. 191(2015)221
AEWN_v1_0 DMTDHF
DMTDHF: A full dimensional time-dependent Hartree-Fock program for diatomic molecules in strong laser fields
Bin Zhang, Jianmin Yuan, Zengxiu Zhao
Comput. Phys. Commun. 194(2015)84
AEZJ_v1_0 DUO
DUO: a general program for calculating spectra of diatomic molecules
Sergei N. Yurchenko, Lorenzo Lodi, Jonathan Tennyson, Andrey V. Stolyarov
Comput. Phys. Commun. 202(2016)262
AFAD_v1_0 MoRiBS-PIMC
MoRiBS-PIMC: a program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo
Tao Zeng, Nicholas Blinov, Grégoire Guillon, Hui Li, Kevin P. Bishop, Pierre-Nicholas Roy
Comput. Phys. Commun. 204(2016)170
16.3 Molecular Vibrations
AABG_v1_0 MOLFORCE
MOLFORCE: a computer program for calculation of molecular force constants using the generalized inverse matrix.
B. Gellai
Comput. Phys. Commun. 36(1985)177
AABG_v1_0 000A CORRECTION 29/01/86
MOLFORCE: a computer program for calculation of molecular force constants using the generalized inverse matrix. (C.P.C. 36(1985)177).
B. Gellai
Comput. Phys. Commun. 39(1986)447
AACA_v1_0 FRANCK-CONDON FACTOR PROGRAM
A program to calculate Franck-Condon factors.
A.C. Allison
Comput. Phys. Commun. 1(1969)21
AACA_v1_0 000A CORRECTION 21/10/70
A program to calculate Franck-Condon factors. (C.P.C. 1(1969)21).
A.C. Allison
Comput. Phys. Commun. 1(1970)23
AAEE_v1_0 RKRPOT
A fast quadrature method for computing diatomic RKR potential curves.
J. Tellinghuisen
Comput. Phys. Commun. 6(1973)221
AAFQ_v1_0 VIBMATEL
Analytic vibrational matrix elements for diatomic molecules.
J.P. Bouanich, J.F. Ogilvie, R.H. Tipping
Comput. Phys. Commun. 39(1986)439
AAGC_v1_0 VIBROT I
I. Program for calculating degenerate Raman bands of symmetric tops with an adaptation for infrared bands.
F.N. Masri, I.R. Williams
Comput. Phys. Commun. 1(1970)349
AAGC_v1_0 0001 ADAPT VIBROT I FOR INFRARED
I. Program for calculating degenerate Raman bands of symmetric tops with an adaptation for infrared bands.
F.N. Masri, I.R. Williams
Comput. Phys. Commun. 1(1970)350
AAGC_v2_0 FORTRAN VIBROT I
I. A FORTRAN program for calculating degenerate Raman bands of symmetric tops with an adaptation for infrared bands.
F.N. Masri, I.R. Williams
Comput. Phys. Commun. 2(1971)298
AAGC_v2_0 0001VIBROT I FOR INFRARED
I. A FORTRAN program for calculating degenerate Raman bands of symmetric tops with an adaptation for infrared bands.
F.N. Masri, I.R. Williams
Comput. Phys. Commun. 2(1971)298
AAGE_v1_0 VIBROT II
II. Program for calculating triply degenerate Raman bands of spherical tops with an adaptation for infrared bands.
F.N. Masri, I.R. Williams
Comput. Phys. Commun. 2(1971)87
AAGE_v1_0 0001ADAPT VIBROT II FOR INFRARED
II. Program for calculating triply degenerate Raman bands of spherical tops with an adaptation for infrared bands.
F.N. Masri, I.R. Williams
Comput. Phys. Commun. 2(1971)88
AAGE_v2_0 FORTRAN VIBROT II
II. A FORTRAN program for calculating degenerate Raman bands of spherical tops with an adaptation for infrared bands.
F.N. Masri, I.R. Williams
Comput. Phys. Commun. 2(1971)299
AAGE_v2_0 0001 VIBROT II FOR INFRARED
II. A FORTRAN program for calculating degenerate Raman bands of spherical tops with an adaptation for infrared bands.
F.N. Masri, I.R. Williams
Comput. Phys. Commun. 2(1971)299
AAGM_v1_0 MORSEFNS
A program for normalised Morse functions.
J.R. Parkinson, D.T. Birtwistle
Comput. Phys. Commun. 4(1972)257
AALO_v1_0 TRIATOM
TRIATOM, SELECT and ROTLEV: for the calculation of the ro-vibrational levels of triatomic molecules.
J. Tennyson
Comput. Phys. Commun. 42(1986)257
AALP_v1_0 SELECT
TRIATOM, SELECT and ROTLEV: for the calculation of the ro-vibrational levels of triatomic molecules.
J. Tennyson
Comput. Phys. Commun. 42(1986)257
AALQ_v1_0 ROTLEV
TRIATOM, SELECT and ROTLEV: for the calculation of the ro-vibrational levels of triatomic molecules.
J. Tennyson
Comput. Phys. Commun. 42(1986)257
AAOR_v1_0 FCFRKR
FCFRKR: a procedure to evaluate Franck-Condon type integrals for diatomic molecules.
H.H. Telle, U. Telle
Comput. Phys. Commun. 28(1982)1
AAOR_v1_0 0001 FCFRKR*ADAPT1
Comments on the program FCFRKR.
H.H. Telle, U. Telle
Comput. Phys. Commun. 36(1985)109
AAOR_v1_0 0002 FCFRKR*LEVEL2CDC
Comments on the program FCFRKR.
H.H. Telle, U. Telle
Comput. Phys. Commun. 36(1985)109
ABBE_v1_0 F.F.C.
F.F.C.: A program for calculating Franck-Condon factors and R- centroids for transitions between the vibrational-rotational levels of two electronic states of a diatomic molecule.
M. Dagher, H. Kobeissi
Comput. Phys. Commun. 47(1987)305
ABBJ_v1_0 ROTVIBMATEL
Analytic vibration-rotational matrix elements for diatomic molecules.
J.P. Bouanich
Comput. Phys. Commun. 47(1987)259
ABDL_v1_0 PANDORA
Quantum vibrational eigenstates from classical origins.
J.H. Frederick, E.J. Heller
Comput. Phys. Commun. 51(1988)83
ABDM_v1_0 DEMETER
Quantum vibrational eigenstates from classical origins.
J.H. Frederick, E.J. Heller
Comput. Phys. Commun. 51(1988)83
ABDN_v1_0 PERTURB
PERTURB: a program for calculating vibrational energies by generalized algebraic quantization.
L.E. Fried, G.S. Ezra
Comput. Phys. Commun. 51(1988)103
ABDO_v1_0 LUCY
LUCY: a Fortran implementation of semiclassical spectral quantization.
M.A. Mehta, N. De Leon
Comput. Phys. Commun. 51(1988)115
ABDP_v1_0 ACTION
A program for determining primitive semiclassical eigenvalues for vibrating/rotating nonlinear triatomic molecules.
G.C. Schatz
Comput. Phys. Commun. 51(1988)135
ABDQ_v1_0 VANVLK
VANVLK: an algebraic manipulation program for canonical Van Vleck perturbation theory.
E.L. Sibert III
Comput. Phys. Commun. 51(1988)149
ABDR_v1_0 RKRINV
Determination of potential energy surfaces of linear triatomics from vibration-rotation spectra: an inversion method applied to CO2.
H. Romanowski, M.A. Ratner, R.B. Gerber
Comput. Phys. Commun. 51(1988)161
ABDS_v1_0 TETRA
Local mode vibrations in tetrahedral molecules.
L. Halonen, M.S. Child
Comput. Phys. Commun. 51(1988)173
ABDT_v1_0 SLEIGC
Rotation-vibration eigenvalues and vectors.
B.H. Chang, J.S. Lee, D. Secrest
Comput. Phys. Commun. 51(1988)195
ABDU_v1_0 SP2D
Particles-on-a-sphere method for computing the rotational-vibrational spectrum of H2O.
D.M. Leitner, G.A. Natanson, R.S. Berry, P. Villarreal, G. Delgado-Barrio
Comput. Phys. Commun. 51(1988)207
ABDV_v1_0 OS2D
Particles-on-a-sphere method for computing the rotational-vibrational spectrum of H2O.
D.M. Leitner, G.A. Natanson, R.S. Berry, P. Villarreal, G. Delgado-Barrio
Comput. Phys. Commun. 51(1988)207
ABDW_v1_0 NUMROV
Solution of bound state single variable eigenproblems by the extended renormalized Numerov method.
K. Davie, R. Wallace
Comput. Phys. Commun. 51(1988)217
ABDX_v1_0 GVSCF
GVSCF: a general code to perform vibrational self-consistent field calculations.
A. Wierzbicki, J.M. Bowman
Comput. Phys. Commun. 51(1988)225
ABDY_v1_0 VIBCI
A vibrational configuration interaction program for energies and resonance widths.
S.C. Tucker, T.C. Thompson, J.G. Lauderdale, D.G. Truhlar
Comput. Phys. Commun. 51(1988)233
ABDZ_v1_0 SURVIBTM
Polyatomic surface fitting, vibrational-rotational analysis, expectation value and intensity program.
W.C. Ermler, H.C. Hsieh, L.B. Harding
Comput. Phys. Commun. 51(1988)257
ABJW_v1_0 TRIATOM
A program suite for the calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, S. Miller
Comput. Phys. Commun. 55(1989)149
ABJW_v2_0 TRIATOM
TRIATOM: for the calculaton of ro-vibrational spectra of triatomic molecules.
J. Tennyson, S. Miller, C.R. Le Sueur
Comput. Phys. Commun. 75(1993)339
ABJX_v1_0 SELECT
A program suite for the calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, S. Miller
Comput. Phys. Commun. 55(1989)149
ABJX_v2_0 SELECT
TRIATOM: for the calculaton of ro-vibrational spectra of triatomic molecules.
J. Tennyson, S. Miller, C.R. Le Sueur
Comput. Phys. Commun. 75(1993)339
ABJY_v1_0 ROTLEVD
A program suite for the calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, S. Miller
Comput. Phys. Commun. 55(1989)149
ABJY_v2_0 ROTLEVD
TRIATOM: for the calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, S. Miller, C.R. Le Sueur
Comput. Phys. Commun. 75(1993)339
ABJZ_v1_0 DIPOLE
A program suite for the calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, S. Miller
Comput. Phys. Commun. 55(1989)149
ABJZ_v2_0 DIPOLE
TRIATOM: for the calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, S. Miller, C.R. Le Sueur
Comput. Phys. Commun. 75(1993)339
ABLA_v1_0 SPECTRA
A program suite for the calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, S. Miller
Comput. Phys. Commun. 55(1989)149
ABLA_v2_0 SPECTRA
TRIATOM: for the calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, S. Miller, C.R. Le Sueur
Comput. Phys. Commun. 75(1993)339
ABLA_v3_0 SPECTRA
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (SPECTRA).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ABWC_v1_0 VIBOCO
Vibrational energies of CO2.
W.C. Maguire
Comput. Phys. Commun. 10(1975)368
ACEN_v1_0 ATOMDIAT
ATOMDIAT: a program for calculating variationally exact ro- vibrational levels of "floppy" triatomics.
J. Tennyson
Comput. Phys. Commun. 29(1983)307
ACEN_v1_0 0001ATOMDIAT2
ATOMDIAT2 and GENPOT: adaptations of ATOMDIAT for the ro-vibrational levels of any floppy triatomic using a general potential function.
J. Tennyson
Comput. Phys. Commun. 32(1984)109
ACEN_v1_0 0002GENPOT
ATOMDIAT2 and genpot: adaptations of atomdiat for the ro-vibrational levels of any floppy triatomic using a general potential function.
J. Tennyson
Comput. Phys. Commun. 32(1984)109
ACET_v1_0 YDY84C
Spectroscopic energy coefficients for vibration-rotational states of dinuclear molecules.
J.F. Ogilvie
Comput. Phys. Commun. 30(1983)101
ACHM_v1_0 MORSMATEL
MORSMATEL: a rapid and efficient code to calculate vibration- rotational matrix elements for r-dependent operators of two Morse oscillators.
A. Lopez-Pineiro, M.L. Sanchez, B. Moreno
Comput. Phys. Commun. 70(1992)355
ACHO_v1_0 KROSC1
Numerical evaluation of Kratzer oscillator matrix elements.
R.E. Tuzun, D. Secrest
Comput. Phys. Commun. 70(1992)362
ACNC_v1_0 DVR1D
DVR1D: programs for mixed pointwise/basis set calculation of ro- vibrational spectra.
J.R. Henderson, J. Tennyson
Comput. Phys. Commun. 75(1993)365
ACND_v1_0 ROTLEV2
DVR1D: programs for mixed pointwise/basis set calculation of ro- vibrational spectra.
J.R. Henderson, J. Tennyson
Comput. Phys. Commun. 75(1993)365
ACNE_v1_0 DVR3D
DVR3D: programs for fully pointwise calculation of vibrational spectra.
J.R. Henderson, C.R. Le Sueur, J. Tennyson
Comput. Phys. Commun. 75(1993)379
ACNE_v2_0 DVR3DRJ
DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, J.R. Henderson, N.G. Fulton
Comput. Phys. Commun. 86(1995)175
ACNE_v3_0 DVR3DRJZ
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (DVR3DRJZ).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ACNF_v1_0 DIPJ0DVR
DVR3D: programs for fully pointwise calculation of vibrational spectra.
J.R. Henderson, C.R. Le Sueur, J. Tennyson
Comput. Phys. Commun. 75(1993)379
ADAL_v1_0 ROTLEV3
DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, J.R. Henderson, N.G. Fulton
Comput. Phys. Commun. 86(1995)175
ADAL_v2_0 ROTLEV3
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (ROTLEV3).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADAM_v1_0 ROTLEV3B
DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, J.R. Henderson, N.G. Fulton
Comput. Phys. Commun. 86(1995)175
ADAM_v2_0 ROTLEV3B
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (ROTLEV3B).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADAN_v1_0 DIPOLE3
DVR3D: for the fully pointwise calculation of ro-vibrational spectra of triatomic molecules.
J. Tennyson, J.R. Henderson, N.G. Fulton
Comput. Phys. Commun. 86(1995)175
ADAN_v2_0 DIPOLE3
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (DIPOLE3).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADID_v1_0 ViPA
ViPA: a computer program for vector projection analysis of normal vibrational modes of molecules.
A.K. Grafton, R.A. Wheeler
Comput. Phys. Commun. 113(1998)78
ADLS_v1_0 AUTO_DERIV
AUTO_DERIV: tool for automatic differentiation of a Fortran code.
S. Stamatiadis, R. Prosmiti, S.C. Farantos
Comput. Phys. Commun. 127(2000)343
ADSW_v1_0 aCLIMAX4.0.1
ACLIMAX 4.0.1, The new version of the software for analysing and interpreting INS spectra.
A.J. Ramirez-Cuesta
Comput. Phys. Commun. 157(2004)226
ADTE_v1_0 ROTLEV3Z
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (ROTLEV3Z).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADTH_v1_0 XPECT3
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules (XPECT3).
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADTI_v1_0 DVR3D
DVR3D: a program suite for the calculation of rotation-vibration spectra of triatomic molecules.
J. Tennyson, M.A. Kostin, P. Barletta, G.J. Harris, O.L. Polyansky, J. Ramanlal, N.F. Zobov.
Comput. Phys. Commun. 163(2004)85
ADUH_v1_0 BETHE.
Use of group theory for the analysis of vibrational spectra.
K. Ryklinskaya, S. Fritzsche
Comput. Phys. Commun. 162(2004)124
ADUH_v2_0 BETHE
Generation of molecular symmetry orbitals for the point and double groups
K. Rykhlinskaya, S. Fritzsche
Comput. Phys. Commun. 171(2005)119
ADUH_v3_0 BETHE
Generation of Clebsch-Gordan coefficients for the point and double groups
K. Rykhlinskaya, S. Fritzsche
Comput. Phys. Commun. 174(2006)903
ADUN_v1_0 WAVR4
New vibration-rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4.
Igor N. Kozin, Mark M. Law, Jonathan Tennyson, Jeremy M. Hutson
Comput. Phys. Commun. 163(2004)117
ADUZ_v1_0 AFMM
AFMM: A Molecular Mechanics Force Field Vibrational Parametrization Program.
A.C. Vaiana, Z. Cournia, I.B. Costescu, J.C. Smith
Comput. Phys. Commun. 167(2005)34
ADXX_v1_0 FRANCK (Franck-Condon factors and matrix elements programs)
Exact analytical expressions and numerical analysis of two-center Franck-Condon factors and matrix elements over displaced harmonic oscillator wave functions.
I.I. Guseinov, B.A. Mamedov, A.S. Ekenoglu
Comput. Phys. Commun. 175(2006)226
ADZA_v1_0 NMscatt
NMscatt: a program for calculating inelastic scattering from large biomolecular systems using classical force-field simulations
Franci Merzel, Fabien Fontaine-Vive, Mark R. Johnson
Comput. Phys. Commun. 177(2007)530
AEGI_v1_0 NWChem
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong
Comput. Phys. Commun. 181(2010)1477
AEKZ_v1_0 6912C
An efficient code for calculation of the 6C, 9C and 12C symbols for C3v, Td and Oh point groups
A.V. Nikitin
Comput. Phys. Commun. 183(2012)733
AEMF_v1_0 MSTor
MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity
Jingjing Zheng, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar
Comput. Phys. Commun. 183(2012)1803
AEMF_v2_0 MSTor
MSTor version 2013: A new version of the computer code for the multistructural torsional anharmonicity with a coupled torsional potential
Jingjing Zheng, Rubén Meana-Pañeda, Donald G. Truhlar
Comput. Phys. Commun. 184(2013)2032
AEOO_v1_0 SVI-IIEXPOreferee.for and SVI-IIvarreferee.for
Some procedures for the construction of high-order exponentially fitted Runge-Kutta-Nyström methods of explicit type
J.M. Franco, I. Gómez
Comput. Phys. Commun. 184(2013)1310
AERQ_v1_0 SYMPLER
SYMPLER: SYMbolic ParticLE simulatoR with grid-computing interface
David Kauzlarić, Marek Dynowski, Lars Pastewka, Andreas Greiner, Jan G. Korvink
Comput. Phys. Commun. 185(2014)1085
AEZJ_v1_0 DUO
DUO: a general program for calculating spectra of diatomic molecules
Sergei N. Yurchenko, Lorenzo Lodi, Jonathan Tennyson, Andrey V. Stolyarov
Comput. Phys. Commun. 202(2016)262
AFAC_v1_0 PyVCI
PyVCI: a flexible open-source code for calculating accurate molecular infrared spectra
Marat Sibaev, Deborah L Crittenden
Comput. Phys. Commun. 203(2016)290
AFBH_v1_0 FREQ
Computational Thermochemistry: Automated Generation of Scale Factors for Vibrational Frequencies for All Density Functional and Basis Set Combinations
Haoyu S. Yu, Lucas J. Fiedler, I. M. Alecu, Donald G. Truhlar
Comput. Phys. Commun. 210(2016)132
16.4 Experimental Analysis
ABBZ_v1_0 SPEX8
A data acquisition system for spectroscopy using an IBM PC.
M. Lowe, S. Blumenroeder, P.H. Kutt
Comput. Phys. Commun. 50(1988)367
ACKZ_v1_0 CLUSTER IDENTIFICATION
Identification of clusters in computer experiments with periodic boundary conditions.
H. Bunz
Comput. Phys. Commun. 42(1986)435
ACZA_v1_0 BATAN
Analysis of Faradaic impedance experimental measurements.
A. Batana, E.R. Gonzalez, M.C. Monard
Comput. Phys. Commun. 18(1979)27
ADRY_v1_0 Glass Onion
Photofragment image analysis using the Onion-Peeling algorithm.
S. Manzhos, H.-P. Loock
Comput. Phys. Commun. 154(2003)76
ADTU_v1_0 FRETsg
FRETsg: biomolecular structure model building from multiple FRET experiments.
G.F. Schroder, H. Grubmuller
Comput. Phys. Commun. 158(2004)150
ADXG_v1_0 HAWGC - histogram analysis with grayscale conversion
Quantitative histogram analysis of images
Oliver Holub, Sérgio T. Ferreira
Comput. Phys. Commun. 175(2006)620
AEKE_v1_0 CHICOM
CHICOM: A code of tests for comparing unweighted and weighted histograms and two weighted histograms
N.D. Gagunashvili
Comput. Phys. Commun. 183(2012)193
AEKQ_v1_0 CHIWEI
CHIWEI: A code of goodness of fit tests for weighted and unweighted histograms
N.D. Gagunashvili
Comput. Phys. Commun. 183(2012)418
AEMP_v1_0 CASS
CASS - CFEL-ASG Software Suite
Lutz Foucar, Anton Barty, Nicola Coppola, Robert Hartmann, Peter Holl, Uwe Hoppe, Stephan Kassemeyer, Nils Kimmel, Jochen Küpper, Mirko Scholz, Simone Techert, Thomas A. White, Lothar Strüder, Joachim Ullrich
Comput. Phys. Commun. 183(2012)2207
AEOP_v1_0 Triple Correlation Toolbox (suite)
Vectorized data acquisition and fast triple-correlation integrals for Fluorescence Triple Correlation Spectroscopy
William K Ridgeway, David P Millar, James R Williamson
Comput. Phys. Commun. 184(2013)1322
AETJ_v1_0 Instrumentino, Controlino
Instrumentino: An open-source modular Python framework for controlling Arduino based experimental instruments
Israel Joel Koenka, Jorge Sáiz, Peter C. Hauser
Comput. Phys. Commun. 185(2014)2724
AEWX_v1_0 Python Virtual Atomic Force Microscope (PyVAFM)
Flexible and Modular virtual scanning probe microscope
John Tracey, Filippo Federici Canova, David Z. Gao, Peter Spijker, Adam S. Foster
Comput. Phys. Commun. 196(2015)429
16.5 Electron Scattering
AAJF_v1_0 SAS14
The vibrational excitation of diatomic molecules by electron impact.
S.A. Salvini, D.G. Thompson
Comput. Phys. Commun. 22(1981)49
AAJM_v1_0 EROTVIB
EROTVIB: a general program to calculate rotationally and/or vibrationally elastic and inelastic cross sections for electron (positron) scattering by spherical, symmetric and asymmetric top molecules.
A. Jain, D.G. Thompson
Comput. Phys. Commun. 32(1984)367
AALA_v1_0 STOEX
Errors in the three CPC versions of the program to calculate the single centre expansion of the electron diatomic-molecule static potential.
L. Malegat, M. Le Dourneuf, V.K. Lan
Comput. Phys. Commun. 41(1986)181
AANY_v1_0 EXLAM
EXLAM: a program for the calculation and expansion of local model exchange potentials.
W.F. Weitzel, T.L. Gibson, M.A. Morrison
Comput. Phys. Commun. 30(1983)151
ABTG_v1_0 DCS
DCS: a program for calculating differential cross sections for the electronic excitation of diatomic molecules at fixed nuclei.
L. Malegat
Comput. Phys. Commun. 60(1990)391
ACJB_v1_0 SEPDE3
Further developments in the noniterative method of solving PDE's in electron scattering.
E.C. Sullivan, A. Temkin
Comput. Phys. Commun. 71(1992)319
ACLH_v1_0 AVTMAT
Averaging of pseudoresonant T-matrix elements.
T.T. Scholz
Comput. Phys. Commun. 74(1993)256
ACQO_v1_0 ELECTRON-MOLECULE SCATTERING
Electron scattering by closed shell diatomic molecules.
A.L. Sinfailam
Comput. Phys. Commun. 1(1970)445
ACQW_v1_0 STATIC INTERACTION POTENTIAL
A program for calculating the static interaction potential between an electron and a diatomic molecule.
F.H.M. Faisal, A.L.V. Tench
Comput. Phys. Commun. 2(1971)261
ACQW_v1_0 000A CORRECTION 19/12/72
A program for calculating the static interaction potential between an electron and a diatomic molecule. (C.P.C. 2(1971)261).
F.H.M. Faisal, A.L.V. Tench
Comput. Phys. Commun. 5(1973)396
ACQW_v2_0 OCEP W.F. AND STATIC POTENTIAL
A new version of a program calculating the static interaction potential between an electron and a diatomic molecule.
F.A. Gianturco
Comput. Phys. Commun. 11(1976)237
ACQW_v3_0 ONE CENTRE STATIC POTENTIAL
Third version of a program for calculating the static interaction potential between an electron and a diatomic molecule.
G. Raseev
Comput. Phys. Commun. 20(1980)267
ACQW_v3_0 000A CORRECTION 28/01/86
Errors in the three CPC versions of the program to calculate the single centre expansion of the electron diatomic-molecule static potential. (C.P.C. 20(1980)267).
L. Malegat, M. Le Dourneuf, V.K. Lan
Comput. Phys. Commun. 41(1986)179
ACQW_v3_0 0001 PARAMETRIZED DIMENSIONS
Errors in the three CPC versions of the program to calculate the single centre expansion of the electron diatomic-molecule static potential.
L. Malegat, M. Le Dourneuf, V.K. Lan
Comput. Phys. Commun. 41(1986)179
ACVE_v1_0 SCATTAMPDIAMOL
SCATTAMPDIAMOL, a program to calculate scattering amplitudes for electron scattering from state selected rotating diatomic molecules.
R.-P. Nordbeck
Comput. Phys. Commun. 82(1994)233
ACWI_v1_0 VIBAD
Rovibrational cross sections from reactance matrices calculated in adiabatic nuclei approximation.
R.J.W. Henry
Comput. Phys. Commun. 10(1975)375
ACZS_v1_0 ELECTRON MOLECULE SCATTERING
Electron scattering by closed or open shell diatomic molecules.
G. Raseev
Comput. Phys. Commun. 20(1980)275
ACZW_v1_0 ALAM
ALAM: a program for the calculation and expansion of molecular charge densities.
M.A. Morrison
Comput. Phys. Commun. 21(1980)63
ACZX_v1_0 VLAM
VLAM: a program for computing the electron-molecule static interaction potential from a Legendre expansion of the molecular charge density.
G.B. Schmid, D.W. Norcross, L.A. Collins
Comput. Phys. Commun. 21(1980)79
ADJA_v1_0 ROTIONS
ROTIONS: a program for the calculation of rotational excitation cross sections in electron-molecular ion collisions.
I. Rabadan, J. Tennyson
Comput. Phys. Commun. 114(1998)129
ADJB_v1_0 POLYDCS
Differential cross sections for electron/positron scattering from polyatomic molecules.
N. Sanna, F.A. Gianturco
Comput. Phys. Commun. 114(1998)142
ADJD_v1_0 TIMEDEL
TIMEDEL: a program for the detection and paramaterization of resonances using the time-delay matrix.
D.T. Stibbe, J. Tennyson
Comput. Phys. Commun. 114(1998)236
ADMG_v1_0 SCELib
SCELib: a parallel computational library of molecular properties in the single centre approach.
N. Sanna, F.A. Gianturco
Comput. Phys. Commun. 128(2000)139
ADMG_v2_0 SCELib
SCELib2: The New Revision of SCELib, the Parallel Computational Library of Molecular Properties in the Single Center Approach.
N. Sanna, G. Morelli
Comput. Phys. Commun. 162(2004)51
ADMG_v3_0 SCELib3.0
SCELib3.0: the new revision of SCELib, the parallel computational library of molecular properties in the Single Center Approach
N. Sanna, I. Baccarelli, G. Morelli
Comput. Phys. Commun. 180(2009)2544
ADXT_v1_0 WATERWAVES
WATERWAVES: wave particles dynamics on a complex triatomic potential
Simone Taioli, Jonathan Tennyson
Comput. Phys. Commun. 175(2006)41
ADYL_v1_0 FERM3D
FERM3D: A finite element R-matrix electron molecule scattering code
Stefano Tonzani
Comput. Phys. Commun. 176(2007)146
AEAX_v1_0 QWalk
The QWalk Simulator of Quantum Walks
F.L. Marquezino, R. Portugal
Comput. Phys. Commun. 179(2008)359
AEEW_v1_0 VOLSCAT V1.0
The VOLSCAT package for electron and positron scattering of molecular targets: a new high throughput approach to cross-section and resonances computation
N. Sanna, I. Baccarelli, G. Morelli
Comput. Phys. Commun. 180(2009)2550
AEUH_v1_0 Scattering_band_by_band
An accelerated algorithm for full band electron phonon scattering rate computation
Yanbiao Chu, Pierre Gautreau, Tarek Ragab, Cemal Basaran
Comput. Phys. Commun. 185(2014)3392
16.6 Photon Interactions
AAXD_v1_0 PEAD
PEAD: for the calculation of photoelectron angular distributions of linear molecules.
J. Tennyson, N. Chandra
Comput. Phys. Commun. 46(1987)99
ABHC_v1_0 BCONT
Bound -> continuum intensities: a computer program for calculating absorption coefficients, emission intensities or (golden rule) predissociation rates.
R.J. Le Roy
Comput. Phys. Commun. 52(1989)383
ABTC_v1_0 JELLYRPA
An RPA program for jellium spheres.
G. Bertsch
Comput. Phys. Commun. 60(1990)247
ACHK_v1_0 ACTCON
Vectorizable wave propagation Fortran code for calculations of multiphoton dissociation.
J.J-L. Ting, J.M. Yuan, T.-F. Jiang
Comput. Phys. Commun. 70(1992)417
ACLC_v1_0 PHOTO
A computer program to calculate the total energy absorption cross section for the photodissociation of a diatomic molecule arising from a bound state -> repulsive state transition using time dependent quantum dynamical methods.
G.G. Balint-Kurti, S.P. Mort, C.C. Marston
Comput. Phys. Commun. 74(1993)289
ADDP_v1_0 ZHUKE
Program ZHUKE, a vibrationally-adiabatic impulsive dissociation model.
K.F. Lim
Comput. Phys. Commun. 97(1996)345
ADIZ_v1_0 h2pacflo, h2pinit
The calculation of multiphoton ionization rates of the hydrogen molecular ion.
M. Plummer, J.F. McCann, L.B. Madsen
Comput. Phys. Commun. 114(1998)94
ADJL_v1_0 NCComAlgebra
Symbolic calculations of unitary transformations in quantum dynamics.
N.-A. Nguyen, T.T. Nguyen-Dang
Comput. Phys. Commun. 115(1998)183
AEIX_v1_0 turboTDDFT
turboTDDFT - a code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Osman Baris Malcioglu, Ralph Gebauer, Dario Rocca, Stefano Baroni
Comput. Phys. Commun. 182(2011)1744
AEIX_v2_0 turboTDDFT 2.0
turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
Xiaochuan Ge, Simon J. Binnie, Dario Rocca, Ralph Gebauer, Stefano Baroni
Comput. Phys. Commun. 185(2014)2080
AEWN_v1_0 DMTDHF
DMTDHF: A full dimensional time-dependent Hartree-Fock program for diatomic molecules in strong laser fields
Bin Zhang, Jianmin Yuan, Zengxiu Zhao
Comput. Phys. Commun. 194(2015)84
AFAW_v1_0 MOLGW
MOLGW 1: many-body perturbation theory software for atoms, molecules, and clusters
Fabien Bruneval, Tonatiuh Rangel, Samia M. Hamed, Meiyue Shao, Chao Yang, Jeffrey B. Neaton
Comput. Phys. Commun. 208(2016)149
16.7 Elastic Scattering and Energy Transfer
AAJC_v1_0 EDWIN
EDWIN: a program for calculating inelastic molecular collision cross sections using the exponential distorted wave and related approximate methods.
G.G. Balint-Kurti, J.H. van Lenthe, R. Saktreger, L. Eno
Comput. Phys. Commun. 19(1980)359
AAOX_v1_0 VIBREQ
A program to solve a set of linear coupled differential equations describing a collision process with several electronic and vibrational degrees of freedom.
M.R. Spalburg, U.C. Klomp
Comput. Phys. Commun. 28(1982)207
AAOZ_v1_0 CARLO
A Monte Carlo calculation of the dissociation of fast H2+ ions traversing thin carbon foils.
W.D. Ruden, R.M. Schectman
Comput. Phys. Commun. 28(1983)355
AATY_v1_0 DIDIEX
Rate constants for vibrational transitions in diatom-diatom collisions.
G.D. Billing
Comput. Phys. Commun. 44(1987)121
AATY_v1_0 000ACORRECTION 14/11/88
Rate constants for vibrational transitions in diatom-diatom collisions. (C.P.C. 44(1987)121).
G.D. Billing
Comput. Phys. Commun. 52(1989)443
AAXV_v1_0 EDWAVE
A program to evaluate vibrationally inelastic collisional cross sections of atom-diatom systems.
M.M. Novak
Comput. Phys. Commun. 46(1987)417
ABTS_v1_0 CCWPSURF
Inelastic molecule-corrugated surface scattering using the close- coupling wave packet method.
R.C. Mowrey, D.J. Kouri
Comput. Phys. Commun. 63(1991)100
ACFU_v1_0 ADIAV
Rate constants and cross sections for vibrational transitions in atom- diatom and diatom-diatom collisions.
G.D. Billing
Comput. Phys. Commun. 32(1984)45
ACFV_v1_0 DIDIAV
Rate constants and cross sections for vibrational transitions in atom- diatom and diatom-diatom collisions.
G.D. Billing
Comput. Phys. Commun. 32(1984)45
ACFW_v1_0 RATECONS
Rate constants and cross sections for vibrational transitions in atom- diatom and diatom-diatom collisions.
G.D. Billing
Comput. Phys. Commun. 32(1984)45
ACFW_v1_0 000A CORRECTION 15/04/85
Rate constants and cross sections for vibrational transitions in atom- diatom and diatom-diatom collisions. (C.P.C. 32(1984)45).
G.D. Billing
Comput. Phys. Commun. 38(1985)118
ACJT_v1_0 ION
ION: a program to evaluate cross sections for ionisation in ion-atom collisions.
D.S.F. Crothers, M. McCartney
Comput. Phys. Commun. 72(1992)288
ACJT_v2_0 LMD
LMD: calculation of longitudinal momentum distributions in the single ionization of helium by ion impact.
S.F.C. O'Rourke, D.S.F. Crothers
Comput. Phys. Commun. 109(1998)184
ACLU_v1_0 INCLUS
Calculation of inclusive probabilities from single-particle amplitudes.
P. Kurpick, H.J. Ludde
Comput. Phys. Commun. 75(1993)127
ACWJ_v1_0 PAMPA
Multistate molecular treatment of atomic collisions in the impact parameter approximation. I. Integration of coupled equations and calculation of transition amplitudes for the straight line case.
C. Gaussorgues, R.D. Piacentini, A. Salin
Comput. Phys. Commun. 10(1975)223
ACWJ_v1_0 000B CORRECTION 28/03/79
Multistate molecular treatment of atomic collisions in the impact parameter approximation. I. Integration of coupled equations and calculation of transition amplitudes for the straight line case. (C. P.C. 10(1975)223).
C. Gaussorgues, R.D. Piacentini, A. Salin
Comput. Phys. Commun. 17(1979)424
ACWJ_v1_0 000A CORRECTION 21/06/76
Multistate molecular treatment of atomic collisions in the impact parameter approximation. I. Integration of coupled equations and calculation of transition amplitudes for the straight line case. (C. P.C. 10(1975)223).
C. Gaussorgues, R.D. Piacentini, A. Salin
Comput. Phys. Commun. 11(1976)407
ACWJ_v2_0 SUPERPAMPA
Multistate molecular treatment of atomic collisions in the impact parameter approximation IV.
A. Salin
Comput. Phys. Commun. 62(1991)58
ACWU_v1_0 TANGO
Multistate molecular treatment of atomic collisions in the impact parameter approximation. III - Integration of coupled equations and calculation of transition amplitudes for Coulomb trajectories.
R.D. Piacentini, A. Salin
Comput. Phys. Commun. 12(1976)199
ACWU_v1_0 000A CORRECTION 27/03/79
Multistate molecular treatment of atomic collisions in the impact parameter approximation. III - Integration of coupled equations and calculation of transition amplitudes for Coulomb trajectories. (C.P. C. 12(1976)199).
R.D. Piacentini, A. Salin
Comput. Phys. Commun. 17(1979)425
ACXD_v1_0 EIKON
Multistate molecular treatment of atomic collisions in the impact parameter approximation. II. Calculation of differential cross- sections from the transition amplitudes for the straight line case. See erratum Comp. Phys. Commun. 13(1977)295.
R.D. Piacentini, A. Salin
Comput. Phys. Commun. 13(1977)57
ADAT_v1_0 ION2A - ION2B
ION2: calculation of single ionisation total cross section using the continuum distorted-wave eikonal initial-state approximation.
D. Marshall, M. McCartney, D.S.F. Crothers
Comput. Phys. Commun. 86(1995)279
ADDE_v1_0 TRAJECT
Transport and relaxation cross-sections for pure gases of linear molecules.
E.L. Heck, A.S. Dickinson
Comput. Phys. Commun. 95(1996)190
ADDR_v1_0 FBWPSURF
Nonreactive atom/molecule-surface scattering within the finite basis wave packet method.
D. Lemoine
Comput. Phys. Commun. 97(1996)331
ADDS_v1_0 ISICS
ISICS: a program for calculating K-, L- and M-shell cross sections from ECPSSR theory using a personal computer.
Z. Liu, S.J. Cipolla
Comput. Phys. Commun. 97(1996)315
ADDS_v1_1 ISICS2011 and predecessor versions.
Corrected ISICS program versions available due to a minor calculation error involving M3 x-ray production cross sections
Sam J. Cipolla
Comput. Phys. Commun. 184(2013)2230
ADDS_v2_0 ISICS
An improved version of ISICS: a program for calculating K-, L- and M-shell cross sections from PWBA and ECPSSR theory using a personal computer
Sam J. Cipolla
Comput. Phys. Commun. 176(2007)157
ADDS_v2_1 ISICS2011 and predecessor versions.
Corrected ISICS program versions available due to a minor calculation error involving M3 x-ray production cross sections
Sam J. Cipolla
Comput. Phys. Commun. 184(2013)2230
ADDS_v3_0 ISICS
An improved version of ISICS: a program for calculating K-, L- and M-shell cross sections from PWBA and ECPSSR theory using a personal computer.
Sam J. Cipolla
Comput. Phys. Commun. 179(2008)616
ADDS_v3_1 ISICS2011 and predecessor versions.
Corrected ISICS program versions available due to a minor calculation error involving M3 x-ray production cross sections
Sam J. Cipolla
Comput. Phys. Commun. 184(2013)2230
ADDS_v4_0 ISICS2008
ISICS2008: An expanded version of ISICS for calculating K-, L- and M-shell cross sections from PWBA and ECPSSR theory.
Sam J. Cipolla
Comput. Phys. Commun. 180(2009)1716
ADDS_v4_1 ISICS2011 and predecessor versions.
Corrected ISICS program versions available due to a minor calculation error involving M3 x-ray production cross sections
Sam J. Cipolla
Comput. Phys. Commun. 184(2013)2230
ADDS_v5_0 ISICS2011
ISICS2011, an updated version of ISICS: A program for calculation K-, L-, and M-shell cross sections from PWBA and ECPSSR theories using a personal computer.
Sam J. Cipolla
Comput. Phys. Commun. 182(2011)2439
ADDS_v5_1 ISICS2011 and predecessor versions.
Corrected ISICS program versions available due to a minor calculation error involving M3 x-ray production cross sections
Sam J. Cipolla
Comput. Phys. Commun. 184(2013)2230
ADFB_v1_0 SBECROSS
Quantum calculations of transport properties in molecular gases.
F.A. Gianturco, S. Serna, A.V. Storozhev
Comput. Phys. Commun. 103(1997)251
ADJI_v1_0 Ion-Atom-Wave
Ion-Atom-wave - calculation of single ionization cross sections in ion-atom collisions.
B.S. Nesbitt, S.F.C. O'Rourke, D.S.F. Crothers
Comput. Phys. Commun. 114(1998)385
ADMF_v1_0 ION-ATOM/NEON
Ion-Atom/Neon - calculation of ionization cross sections by fast ion impact for neutral target atoms ranging from lithium to neon.
S.F.C. O'Rourke, D.M. McSherry, D.S.F. Crothers
Comput. Phys. Commun. 131(2000)129
ADMK_v1_0 MOLCOL
Molcol: a program for solving atomic and molecular collision problems.
D.R. Flower, G. Bourhis, J.-M. Launay
Comput. Phys. Commun. 131(2000)187
ADSE_v1_0 ARGON
Ion-atom/argon - calculation of ionization cross sections by fast ion impact for neutral target atoms ranging from hydrogen to argon.
D.M. McSherry, S.F.C. O'Rourke, D.S.F. Crothers
Comput. Phys. Commun. 155(2003)144
AECL_v1_0 CYLWAVE
A program for performing exact quantum dynamics calculations using cylindrical polar coordinates: a nanotube application
Dimitris Skouteris, Osvaldo Gervasi, Antonio Laganà
Comput. Phys. Commun. 180(2009)459
AECU_v1_0 ERCS08
ERCS08: A FORTRAN program equipped with a Windows graphics user interface that calculates ECPSSR cross sections for the removal of atomic electrons
Vladimir Horvat
Comput. Phys. Commun. 180(2009)995
AEFX_v1_0 CMIE
Characterization of Composite Nanoparticles Using an Improved Light Scattering Program for Coated Spheres
Weiwei Cai, Laura Kranendonk, Tonghun Lee, Lin Ma
Comput. Phys. Commun. 181(2010)978
AEHJ_v1_0 COOL
COOL: a code for Dynamic Monte Carlo Simulation of molecular dynamics
Paolo Barletta
Comput. Phys. Commun. 182(2011)388
AEHJ_v2_0 COOL
COOL: a code for Dynamic Monte Carlo Simulation of molecular dynamics
Paolo Barletta
Comput. Phys. Commun. 183(2012)438
AEKN_v1_0 ISICSoo
ISICSoo: a class for the calculation of ionization cross sections from ECPSSR and PWBA theory
Matej Batic, Maria Grazia Pia, Sam J. Cipolla
Comput. Phys. Commun. 183(2012)398
AEKN_v1_1 ISICSoo
Corrected ISICSoo class version
Matej Batic, Maria Grazia Pia, Sam J. Cipolla
Comput. Phys. Commun. 184(2013)2232
AENV_v1_0 md2fret
In silico FRET from simulated dye dynamics
Martin Hoefling, Helmut Grubmüller
Comput. Phys. Commun. 184(2013)841
16.8 Rearrangement Collisions, Charge Transfer and Chemical Reactions
AACJ_v1_0 LZRATE
A program for the calculation of Landau-Zener cross sections and rate coefficients.
S. Bienstock
Comput. Phys. Commun. 29(1983)333
AAGI_v1_0 CLASSICAL TRAJECTORIES 324
Trajectory calculations for the reaction K+HBr -> KBr+H in the eV- region.
A. van der Meulen
Comput. Phys. Commun. 3(1972)42
AAGU_v1_0 SOLVE D.E. FOR MATRIX ELEMENTS
Solution of differential equations for exchange matrix elements in heavy particle collisions.
L.A. Parcell
Comput. Phys. Commun. 5(1973)283
AAHL_v1_0 CDW 1
Computation of total cross-sections for electron capture in high energy ion-atom collisions.
Dz. Belkic, R. Gayet, A. Salin
Comput. Phys. Commun. 23(1981)153
AAHL_v2_0 CDW1
Computation of total cross-sections for electron capture in high energy collisions III.
Dz. Belkic, R. Gayet, A. Salin
Comput. Phys. Commun. 32(1984)385
AAHM_v1_0 CDW 2
Computation of total cross-sections for electron capture in high energy ion-atom collisions.
Dz. Belkic, R. Gayet, A. Salin
Comput. Phys. Commun. 23(1981)153
AAHM_v2_0 CDW2
Computation of total cross-sections for electron capture in high energy collisions III.
Dz. Belkic, R. Gayet, A. Salin
Comput. Phys. Commun. 32(1984)385
ABHF_v1_0 HIONDAT
Data base of cross sections and reaction rates for hydrogen ion sources.
K. Smith, A.H. Glasser
Comput. Phys. Commun. 54(1989)391
ACFA_v1_0 CDW
Computation of total cross-sections for electron capture in high energy collisions. II.
Dz. Belkic, R. Gayet, A. Salin
Comput. Phys. Commun. 30(1983)193
ACNP_v1_0 ANACAL
ANACAL: a program to carry out a configurational analysis of the wave function of reactive systems.
R. Lopez, M.I. Menendez, D. Suarez, T.L. Sordo, J.A. Sordo
Comput. Phys. Commun. 76(1993)235
ACPG_v1_0 PHCOLL
A program for ion-atom collisions involving one electron.
H.G. Morrison, U. Opik
Comput. Phys. Commun. 77(1993)403
ACQQ_v1_0 H+ + H(2) CHARGE TRANSFER
Computation of charge transfer probability between protons and excited hydrogen atoms.
V. Malaviya
Comput. Phys. Commun. 1(1970)380
ACRP_v1_0 IPFVAIJ
A programming package for the calculation of cross-sections and probabilities for charge-exchange processes.
J. Van den Bos
Comput. Phys. Commun. 7(1974)163
ACRQ_v1_0 IPFDEQ
A programming package for the calculation of cross-sections and probabilities for charge-exchange processes.
J. Van den Bos
Comput. Phys. Commun. 7(1974)163
ACWJ_v1_0 PAMPA
Multistate molecular treatment of atomic collisions in the impact parameter approximation. I. Integration of coupled equations and calculation of transition amplitudes for the straight line case.
C. Gaussorgues, R.D. Piacentini, A. Salin
Comput. Phys. Commun. 10(1975)223
ACWJ_v1_0 000B CORRECTION 28/03/79
Multistate molecular treatment of atomic collisions in the impact parameter approximation. I. Integration of coupled equations and calculation of transition amplitudes for the straight line case. (C. P.C. 10(1975)223).
C. Gaussorgues, R.D. Piacentini, A. Salin
Comput. Phys. Commun. 17(1979)424
ACWJ_v1_0 000A CORRECTION 21/06/76
Multistate molecular treatment of atomic collisions in the impact parameter approximation. I. Integration of coupled equations and calculation of transition amplitudes for the straight line case. (C. P.C. 10(1975)223).
C. Gaussorgues, R.D. Piacentini, A. Salin
Comput. Phys. Commun. 11(1976)407
ACWJ_v2_0 SUPERPAMPA
Multistate molecular treatment of atomic collisions in the impact parameter approximation IV.
A. Salin
Comput. Phys. Commun. 62(1991)58
ACWU_v1_0 TANGO
Multistate molecular treatment of atomic collisions in the impact parameter approximation. III - Integration of coupled equations and calculation of transition amplitudes for Coulomb trajectories.
R.D. Piacentini, A. Salin
Comput. Phys. Commun. 12(1976)199
ACWU_v1_0 000A CORRECTION 27/03/79
Multistate molecular treatment of atomic collisions in the impact parameter approximation. III - Integration of coupled equations and calculation of transition amplitudes for Coulomb trajectories. (C.P. C. 12(1976)199).
R.D. Piacentini, A. Salin
Comput. Phys. Commun. 17(1979)425
ACXD_v1_0 EIKON
Multistate molecular treatment of atomic collisions in the impact parameter approximation. II. Calculation of differential cross- sections from the transition amplitudes for the straight line case. See erratum Comp. Phys. Commun. 13(1977)295.
R.D. Piacentini, A. Salin
Comput. Phys. Commun. 13(1977)57
ADMX_v1_0 ABC
ABC: a quantum reactive scattering program.
D. Skouteris, J.F. Castillo, D.E. Manolopoulos
Comput. Phys. Commun. 133(2000)128
ADOF_v1_0 ERWP
Quantum wave packet approach to the Eley-Rideal reactive scattering between a gas phase atom and an adsorbate.
D. Lemoine, B. Jackson
Comput. Phys. Commun. 137(2001)415
ADPJ_v1_0 POTLIB 2001 - version 1.0
POTLIB 2001: a potential energy surface library for chemical systems.
R.J. Duchovic, Y.L. Volobuev, G.C. Lynch, D.G. Truhlar, T.C. Allison, A.F. Wagner, B.C. Garrett, J.C. Corchado
Comput. Phys. Commun. 144(2002)169
ADPJ_v1_0 000A CORRECTION 19/12/03
POTLIB 2001: a potential energy surface library for chemical systems.
R.J. Duchovic, Y.L. Volobuev, G.C. Lynch, D.G. Truhlar, T.C. Allison, A.F. Wagner, B.C. Garrett, J.C. Corchado
Comput. Phys. Commun. 156(2004)319
AECD_v1_0 ABC + D RWP Code
Real Wavepacket Code for ABC + D → AB + CD Reactive Scattering
Jordi Mayneris, Miguel González, Stephen K. Gray
Comput. Phys. Commun. 179(2008)741
AECU_v1_0 ERCS08
ERCS08: A FORTRAN program equipped with a Windows graphics user interface that calculates ECPSSR cross sections for the removal of atomic electrons
Vladimir Horvat
Comput. Phys. Commun. 180(2009)995
AEHO_v1_0 PADE II
Extracting S-matrix poles for resonances from numerical scattering data: type-II Padé reconstruction
D. Sokolovski, E. Akhmatskaya, S.K. Sen
Comput. Phys. Commun. 182(2011)448
AEQJ_v1_0 POTLIB2Math
POTLIB2Math: A Mathematica interface to the potential energy surface library for chemical systems
Aaron M. Tagliaboschi, Jeremy B. Maddox
Comput. Phys. Commun. 185(2014)294
AERS_v1_0 VENUS/NWChem
The VENUS/NWChem Software Package. Tight Coupling between Chemical Dynamics Simulations and Electronic Structure Theory
Upakarasamy Lourderaj, Rui Sun, Swapnil C. Kohale, George L. Barnes, Wibe A. de Jong, Theresa L. Windus, William L. Hase
Comput. Phys. Commun. 185(2014)1074
AEST_v1_0 ICS Regge
Numerical Regge pole analysis of resonance structures in elastic, inelastic and reactive state-to-state integral cross sections
E. Akhmatskaya, D. Sokolovski, C. Echeverría-Arrondo
Comput. Phys. Commun. 185(2014)2127
16.9 Classical Methods
AANX_v1_0 SCATXS
Calculation of differential scattering cross-sections for classical binary elastic collisions.
C. O'Raifeartaigh, J.F. McGilp
Comput. Phys. Commun. 28(1983)255
ACHT_v1_0 BIRKGUST
Computing normal forms of nonseparable Hamiltonians by symbolic manipulation.
P.E. Raines, T. Uzer
Comput. Phys. Commun. 70(1992)569
ACQT_v1_0 EVAR
Classical relative motion of 2 particles.
D. Banks, I.C. Percival, J.McB. Wilson
Comput. Phys. Commun. 2(1971)114
ACQT_v2_0 EVAR EDITION 02
Classical relative motion of 2 particles (EVAR edition 02).
D. Banks, I.C. Percival, J.McB. Wilson
Comput. Phys. Commun. 3(1972)197
ACRC_v1_0 EVA2 EDITION 01
Classical motion of 2 particles (EVA2 edition 01).
D. Banks, I.C. Percival, J.McB. Wilson
Comput. Phys. Commun. 3(1972)221
ACXO_v1_0 CLASSICAL P-H COLLISIONS
Classical collisions of protons with hydrogen atoms.
D. Banks, K.S. Barnes, P.E. Hughes, I.C. Percival, D. Richards, N.A. Valentine, J.McB. Wilson
Comput. Phys. Commun. 13(1977)251
AEIG_v1_0 PLATYPUS
PLATYPUS: a code for reaction dynamics of weakly-bound nuclei at near-barrier energies within a classical dynamical model
Alexis Diaz-Torres
Comput. Phys. Commun. 182(2011)1100
AEPJ_v1_0 POINCARÉ
POINCARÉ CODE : a Package of Open-source Implements for Normalization and Computer Algebra Reduction near Equilibria of Coupled Ordinary Differential Equations
J. Mikram, F. Zinoun, A. El Abdllaoui
Comput. Phys. Commun. 184(2013)2204
AERR_v1_0 MPPhys
MPPhys - A many-particle simulations package for computational physics education
Thomas Müller
Comput. Phys. Commun. 185(2014)1100
AEVJ_v1_0 BN2DMD
Molecular dynamics implementation of BN2D or 'Mercedes Benz' water model
Arturs Scukins, Vitaliy Bardik, Evgen Pavlov, Dmitry Nerukh
Comput. Phys. Commun. 190(2015)129
AEYE_v1_0 Pysic
An object oriented Python interface for atomistic simulations
T. Hynninen, L. Himanen, V. Parkkinen, T. Musso, A. S. Foster, J. Corander
Comput. Phys. Commun. 198(2016)230
AEYL_v1_0 Bill2d
Bill2d - A software package for classical two-dimensional Hamiltonian systems
J. Solanpää, P.J.J. Luukko, E. Räsänen
Comput. Phys. Commun. 199(2016)133
AEZN_v1_0 ProtoMD
ProtoMD: A Prototyping Toolkit for Multiscale Molecular Dynamics
Endre Somogyi, Andrew Abi Mansour, Peter J. Ortoleva
Comput. Phys. Commun. 202(2016)337
AFBN_v1_0 ParticleRecognition
ParticleRecognition, a Mathematica GUI interface for analysis of complex shaped nanoparticles in micrographs
Filip Novotný
Comput. Phys. Commun. 214(2017)98
16.10 Wave Functions and Integrals
AAKT_v1_0 TRIO
Inter-electron repulsion integrals for three-open-shell configurations in cubic symmetry.
B. Bird, C. Daul, P. Day
Comput. Phys. Commun. 14(1978)273
AANO_v1_0 FRTRF
Computation of Fourier transform of a general two-centre STO charge distribution.
B.R. Junker
Comput. Phys. Commun. 23(1981)377
AAQL_v1_0 PSEPOT
Pseudopotential matrix elements in the Gaussian basis.
M. Kolar
Comput. Phys. Commun. 23(1981)275
AAQM_v1_0 PSEPO1
Pseudopotential matrix elements in the Gaussian basis.
M. Kolar
Comput. Phys. Commun. 23(1981)275
AAQN_v1_0 COMPANGI
Pseudopotential matrix elements in the Gaussian basis.
M. Kolar
Comput. Phys. Commun. 23(1981)275
AARZ_v1_0 MATSUP
MATSUP: a program to obtain two-electron repulsion integrals from a sparse file of P supermatrix elements.
M. Benard
Comput. Phys. Commun. 27(1982)79
AATB_v1_0 OFMO
Reduction of orbital sets.
E. Francisco, L. Seijo, L. Pueyo
Comput. Phys. Commun. 43(1987)269
ABHW_v1_0 TSYM
Computation of relativistic symmetry orbitals for finite double point groups. See erratum Comp. Phys. Commun. 55(1989)469.
J. Meyer, W.-D. Sepp, B. Fricke, A. Rosen
Comput. Phys. Commun. 54(1989)55
ABHW_v2_0 TSYM, version 2.0
A new version of the program TSYM generating relativistic molecular symmetry orbitals for finite double point groups.
J. Meyer, W.-D. Sepp, B. Fricke, A. Rosen
Comput. Phys. Commun. 96(1996)263
ABLY_v1_0 ALAIN
General subroutines for calculation of atomic and molecular two- centre integrals.
J.P. Hansen
Comput. Phys. Commun. 58(1990)217
ABRB_v1_0 ASTERIX-INTEGS
A program system for ab initio MO calculations on vector and parallel processing machines. Part 1: evaluation of integrals.
R. Ernenwein, M.-M. Rohmer, M. Benard
Comput. Phys. Commun. 58(1990)305
ABRR_v1_0 ASTERIX-SCFCS, ASTERIX-SCFOS
A program system for ab initio MO calculations on vector and parallel processing machines. Part 2: SCF closed-shell and open-shell iterations.
M.-M. Rohmer, J. Demuynck, M. Benard, R. Wiest, C. Bachmann, C. Henriet, R. Ernenwein
Comput. Phys. Commun. 60(1990)127
ABTA_v1_0 ASTERIX-REORD, ASTERIX-TRANSF
A program system for ab initio MO calculations on vector and parallel processing machines. Part 3: integral reordering and four-index transformation.
R. Wiest, J. Demuynck, M. Benard, M.-M. Rohmer, R. Ernenwein
Comput. Phys. Commun. 62(1991)107
ABWB_v1_0 ONEINT
Dipole and overlap integrals between Slater-type functions and continuum Coulomb functions.
K.K. Docken, A.L. Ford
Comput. Phys. Commun. 11(1976)49
ABYA_v1_0 POLYMOL
POLYMOL: a general program for the calculation of ground state wave functions for polymers.
J.-M. Andre
Comput. Phys. Commun. 1(1970)391
ABYB_v1_0 FIELD
Field and field gradient integrals based on gaussian type orbitals.
O. Matsuoka
Comput. Phys. Commun. 3(1972)130
ABYC_v1_0 FGRAD
Field and field gradient integrals based on gaussian type orbitals.
O. Matsuoka
Comput. Phys. Commun. 3(1972)130
ABZK_v1_0 BICEN
Calculation of two-center one-electron molecular integrals with STOs.
J. Fernandez Rico, R. Lopez, M. Paniagua, G. Ramirez
Comput. Phys. Commun. 64(1991)329
ABZK_v1_0 000A CORRECTION 25/04/92
Calculation of two-center one-electron molecular integrals with STOs. (C.P.C. 64(1991)329).
J. Fernandez Rico, R. Lopez, M. Paniagua, G. Ramirez
Comput. Phys. Commun. 72(1992)304
ABZK_v1_0 000B CORRECTION 19/04/94
Calculation of two-center one-electron molecular integrals with STOs. (C.P.C. 64(1991)329).
J. Fernandez Rico, R. Lopez, M. Paniagua, G. Ramirez
Comput. Phys. Commun. 82(1994)306
ABZM_v1_0 JANPET
Fast routine for the evaluation of two-centre integrals in heavy particle collisions.
A. Dubois
Comput. Phys. Commun. 64(1991)300
ACAA_v1_0 DFZERO
High speed evaluation of F0(x).
L.L. Shipman, R.E. Christoffersen
Comput. Phys. Commun. 2(1971)201
ACBO_v1_0 INTAMON
A program to test basis sets for quantum calculations with the option to include effective core potentials.
L.F. Pacios
Comput. Phys. Commun. 67(1991)309
ACBW_v1_0 JANAL
Procedures for analytical and numerical calculation of Coulombic one- and two-centre integrals.
J.P. Hansen, A. Dubois
Comput. Phys. Commun. 67(1992)456
ACEF_v1_0 TCOI
Two centre overlap integrals of numerical wavefunctions.
R.P. Gupta, Rashmi-Rekha, S. Pal
Comput. Phys. Commun. 29(1983)87
ACEL_v1_0 PP-I-1982
A general program to compute two electron repulsion integrals.
P. Habitz, E. Clementi
Comput. Phys. Commun. 29(1983)301
ACFL_v1_0 FRANKC
Calculation of the auxiliary functions Fm(z).
L.F. Errea, L. Mendez, A. Riera
Comput. Phys. Commun. 31(1984)47
ACJU_v1_0 S_INT
Programs for the evaluation of overlap integrals with B functions.
H.H.H. Homeier, E.J. Weniger, E.O. Steinborn
Comput. Phys. Commun. 72(1992)269
ACNV_v1_0 D_INT
Programs for the evaluation of nuclear attraction integrals with B functions.
H.H.H. Homeier, E.O. Steinborn
Comput. Phys. Commun. 77(1993)135
ACPQ_v1_0 MOAS
Asymptotic energy and wave function of one-electron molecular orbital.
H. Fukuda
Comput. Phys. Commun. 78(1994)291
ACXX_v1_0 GRAVE
Calculation of wave-function and collision matrix elements for one- electron diatomic molecules. See erratum Comp. Phys. Commun. 15(1978)443.
A. Salin
Comput. Phys. Commun. 14(1978)121
ACXY_v1_0 MEDOC
Calculation of wave-functions and collision matrix elements for one- electron diatomic molecules.
A. Salin
Comput. Phys. Commun. 14(1978)121
ACXY_v1_0 000A CORRECTION 22/08/80
Calculation of wave-functions and collision matrix elements for one- electron diatomic molecules. (C.P.C. 14(1978)121).
A. Salin
Comput. Phys. Commun. 20(1980)462
ACYU_v1_0 STP
An integral package for one-centre integrals over Slater-Transform- Preuss functions.
E. Yurtsever
Comput. Phys. Commun. 16(1978)65
ACYY_v1_0 IBMOL-7
A program to introduce local symmetry in ab initio computations of molecules: IBMOL-7.
E. Ortoleva, G. Castiglione, E. Clementi
Comput. Phys. Commun. 19(1980)337
ACZU_v1_0 IPEXMAT
Subroutines for the evaluation of exchange integrals in the impact parameter formulation of atomic charge transfer collisions.
C.J. Noble
Comput. Phys. Commun. 19(1980)327
ACZV_v1_0 REXMAT
Subroutines for the evaluation of exchange integrals in the impact parameter formulation of atomic charge transfer collisions.
C.J. Noble
Comput. Phys. Commun. 19(1980)327
ADGE_v1_0 MOLSYS
A routine to compute the energy and wave function for one-electron two-nuclei molecular systems.
F. Sattin
Comput. Phys. Commun. 105(1997)225
ADGG_v1_0 STNGINT
Calculation of many-centre two-electron molecular integrals with STO.
J. Fernandez Rico, R. Lopez, I. Ema, G. Ramirez
Comput. Phys. Commun. 105(1997)216
ADIN_v1_0 QUALITY
QUALITY: a program to assess basis set quality.
J.A. Sordo
Comput. Phys. Commun. 113(1998)85
ADNY_v1_0 dfauto
Automatic code generation in density functional theory.
R. Strange, F.R. Manby, P.J. Knowles
Comput. Phys. Commun. 136(2001)310
ADUW_v1_0 SYM4TR
Four-index integral transformation exploiting symmetry
Shigeyoshi Yamamoto, Umpei Nagashima
Comput. Phys. Commun. 166(2005)58
AECL_v1_0 CYLWAVE
A program for performing exact quantum dynamics calculations using cylindrical polar coordinates: a nanotube application
Dimitris Skouteris, Osvaldo Gervasi, Antonio Laganà
Comput. Phys. Commun. 180(2009)459
AEEV_v1_0 tripleint.cc
'tripleint.cc' : a program for 2-centre variational leptonic Coulomb potential matrix elements using Hylleraas-type trial functions, with a performance optimization study
M. Plummer, E.A.G. Armour, A.C. Todd, C.P. Franklin, J.N. Cooper
Comput. Phys. Commun. 180(2009)2410
AEGI_v1_0 NWChem
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong
Comput. Phys. Commun. 181(2010)1477
AEHS_v1_0 TXINT
Fast computation of close-coupling exchange integrals using polynomials in a tree representation
Markus Wallerberger, Katharina Igenbergs, Josef Schweinzer, Friedrich Aumayr
Comput. Phys. Commun. 182(2011)775
AEPU_v1_0 ThreeBSCbSSR
Three-body systems with Coulomb interaction. Bound and quasi-bound S-states.
Evgeny Z. Liverts, Nir Barnea
Comput. Phys. Commun. 184(2013)2596
AEQY_v1_0 Uquantchem
Uquantchem: A versatile and easy to use Quantum Chemistry Computational Software.
Petros Souvatzis
Comput. Phys. Commun. 185(2014)415
AEWE_v1_0 SLIMP
SLIMP: Strong Laser Interaction Model Package for atoms and molecules
Bin Zhang, Zengxiu Zhao
Comput. Phys. Commun. 192(2015)330
AFAD_v1_0 MoRiBS-PIMC
MoRiBS-PIMC: a program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo
Tao Zeng, Nicholas Blinov, Grégoire Guillon, Hui Li, Kevin P. Bishop, Pierre-Nicholas Roy
Comput. Phys. Commun. 204(2016)170
AFAW_v1_0 MOLGW
MOLGW 1: many-body perturbation theory software for atoms, molecules, and clusters
Fabien Bruneval, Tonatiuh Rangel, Samia M. Hamed, Meiyue Shao, Chao Yang, Jeffrey B. Neaton
Comput. Phys. Commun. 208(2016)149
16.11 Polymers
ABYA_v1_0 POLYMOL
POLYMOL: a general program for the calculation of ground state wave functions for polymers.
J.-M. Andre
Comput. Phys. Commun. 1(1970)391
AEME_v1_0 LAMMPS Framework for Directional Dynamic Bonding
LAMMPS Framework for Dynamic Bonding and an Application Modeling DNA.
Carsten Svaneborg
Comput. Phys. Commun. 183(2012)1793
AEOB_v1_0 SAWdoubler
SAWdoubler: a program for counting self-avoiding walks
Raoul D. Schram, Gerard T. Barkema, Rob H. Bisseling
Comput. Phys. Commun. 184(2013)891
AEPM_v1_0 IPEC Solver
IPEC solver: Numerical Simulation Tool to Study Inter-Polyelectrolyte Complexation
Beibei Huang, Vladimir A. Baulin
Comput. Phys. Commun. 184(2013)2221
AETN_v1_0 GPU-accelerated DPD Package for LAMMPS
Accelerating Dissipative Particle Dynamics Simulations on GPUs: Algorithms, Numerics and Applications
Yu-Hang Tang, George Em Karniadakis
Comput. Phys. Commun. 185(2014)2809
AEZE_v1_0 Assemble!
Easy creation of polymeric systems for Molecular Dynamics with Assemble!
Matteo T. Degiacomi, Valentina Erastova, Mark R. Wilson
Comput. Phys. Commun. 202(2016)304
16.12 Chemical Kinetics
AAOA_v1_0 UNIMOL
UNIMOL: a program for Monte Carlo simulation of RRKM unimolecular decomposition in molecular beam experiments.
K. Rynefors
Comput. Phys. Commun. 27(1982)201
ABBD_v1_0 POLYRATE
POLYRATE: a general computer program for variational transition state theory and semiclassical tunneling calculations of chemical reaction rates.
A.D. Isaacson, D.G. Truhlar, S.N. Rai, R. Steckler, G.C. Hancock, B.C. Garrett, M.J. Redmon
Comput. Phys. Commun. 47(1987)91
ABBD_v2_0 POLYRATE 4.0.1
POLYRATE 4: a new version of a computer program for the calculation of chemical reaction rates for polyatomics.
D.-h. Lu, T.N. Truong, V.S. Melissas, G.C. Lynch, Y.-P. Liu, B.C. Garrett, R. Steckler, A.D. Isaacson, S.N. Rai, G.C. Hancock, J.G. Lauderdale, T. Joseph, D.G. Truhlar
Comput. Phys. Commun. 71(1992)235
ABBD_v3_0 POLYRATE, version 6.5
POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics.
R. Steckler, W.-P. Hu, Y.-P. Liu, G.C. Lynch, B.C. Garrett, A.D. Isaacson, V.S. Melissas, D.-h. Lu, T.N. Truong, S.N. Rai, G.C. Hancock, J.G. Lauderdale, T. Joseph, D.G. Truhlar
Comput. Phys. Commun. 88(1995)341
ACLM_v1_0 MORATE version 4.5/P4.5-M5.03
MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory.
T.N. Truong, D.-h. Lu, G.C. Lynch, Y.-P. Liu, V.S. Melissas, J.J.P. Stewart, R. Steckler, B.C. Garrett, A.D. Isaacson, A. Gonzalez-Lafont, S.N. Rai, G.C. Hancock, T. Joseph, D.G. Truhlar
Comput. Phys. Commun. 75(1993)143
ACLM_v2_0 MORATE, version 6.5/P6.5-M5.05mn
MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants.
W.-P. Hu, G.C. Lynch, Y.-P. Liu, I. Rossi, J.J.P. Stewart, R. Steckler, B.C. Garrett, A.D. Isaacson, D.-h. Lu, V.S. Melissas, D.G. Truhlar
Comput. Phys. Commun. 88(1995)344
ADDU_v1_0 CHEMSODE
CHEMSODE: a stiff ODE solver for the equations of chemical kinetics.
C.J. Aro
Comput. Phys. Commun. 97(1996)304
ADER_v1_0 FPF
Filtered propagator functional for iterative dynamics of quantum dissipative systems.
E. Sim, N. Makri
Comput. Phys. Commun. 99(1997)335
ADGC_v1_0 ASAD
The ASAD atmospheric chemistry integration package and chemical reaction database.
G.D. Carver, P.D. Brown, O. Wild
Comput. Phys. Commun. 105(1997)197
ADHL_v1_0 ABCRATE version 10.0
ABCRATE: a program for the calculation of atom-diatom reaction rates.
B.C. Garrett, G.C. Lynch, T.C. Allison, D.G. Truhlar
Comput. Phys. Commun. 109(1998)47
ADNH_v1_0 PLASMAKIN
PLASMAKIN: a chemical kinetics library for plasma physics modeling.
N.R. Pinhao
Comput. Phys. Commun. 135(2001)105
ADRK_v1_0 GMIC++
GMIC++: grouping method in C++: an efficient method to solve a large number of master equations.
A.M. Ovcharenko, S.I. Golubov, C.H. Woo, H. Huang
Comput. Phys. Commun. 152(2003)208
AECD_v1_0 ABC + D RWP Code
Real Wavepacket Code for ABC + D → AB + CD Reactive Scattering
Jordi Mayneris, Miguel González, Stephen K. Gray
Comput. Phys. Commun. 179(2008)741
AEJW_v1_0 AESS
AESS: Accelerated Exact Stochastic Simulation
David D. Jenkins, Gregory D. Peterson
Comput. Phys. Commun. 182(2011)2580
AEME_v1_0 LAMMPS Framework for Directional Dynamic Bonding
LAMMPS Framework for Dynamic Bonding and an Application Modeling DNA.
Carsten Svaneborg
Comput. Phys. Commun. 183(2012)1793
AEMF_v1_0 MSTor
MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity
Jingjing Zheng, Steven L. Mielke, Kenneth L. Clarkson, Donald G. Truhlar
Comput. Phys. Commun. 183(2012)1803
AEMF_v2_0 MSTor
MSTor version 2013: A new version of the computer code for the multistructural torsional anharmonicity with a coupled torsional potential
Jingjing Zheng, Rubén Meana-Pañeda, Donald G. Truhlar
Comput. Phys. Commun. 184(2013)2032
AENW_v1_0 RPMDrate
RPMDrate: bimolecular chemical reaction rates from ring polymer molecular dynamics
Yu. V. Suleimanov, J. W. Allen, W. H. Green
Comput. Phys. Commun. 184(2013)833
AESU_v1_0 kmos
kmos: A lattice kinetic Monte Carlo framework
Max J. Hoffmann, Sebastian Matera, Karsten Reuter
Comput. Phys. Commun. 185(2014)2138
AETG_v1_0 PumpKin
PumpKin: A tool to find principal pathways in plasma chemical models
A.H. Markosyan, A. Luque, F.J. Gordillo-Vázquez, U. Ebert
Comput. Phys. Commun. 185(2014)2697
AEUK_v1_0 CCA
3D Simulation of the Cluster-Cluster Aggregation Model
Chao Li, Hailing Xiong
Comput. Phys. Commun. 185(2014)3424
AEUK_v2_0 CCA v02
A new version of code Java for 3D simulation of the CCA model
Kebo Zhang, Hailing Xiong
Comput. Phys. Commun. 204(2016)214
AEZW_v1_0 RMG
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
Connie W. Gao, Joshua W. Allen, William H. Green, Richard H. West
Comput. Phys. Commun. 203(2016)212
16.13 Condensed-phase Simulations
ADSF_v1_0 ASEP/MD
ASEP/MD: a program for the calculation of solvent effects combining QM/MM methods and the mean field approximation.
I.F. Galvan, M.L. Sanchez, M.E. Martin, F.J. Olivares Del Valle, M.A. Aguilar
Comput. Phys. Commun. 155(2003)244
ADUC_v1_0 m2rc3
Computer calculation of the Van Vleck second moment for materials with internal rotation of spin groups.
Roman Goc
Comput. Phys. Commun. 162(2004)102
AEBY_v1_0 MDVRY
MDVRY: a polarizable classical molecular dynamics package for biomolecules
M. Souaille, H. Loirat, D. Borgis, M.P. Gaigeot
Comput. Phys. Commun. 180(2009)276
AEEK_v1_0 TiReX
TiReX: Replica-exchange molecular dynamics using TINKER
Evgeni S. Penev, Sotiria Lampoudi, Joan-Emma Shea
Comput. Phys. Commun. 180(2009)2013
AEGI_v1_0 NWChem
NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong
Comput. Phys. Commun. 181(2010)1477
AEJE_v1_0 QSATS
QSATS: MPI-driven quantum simulations of atomic solids at zero temperature
Robert J. Hinde
Comput. Phys. Commun. 182(2011)2339
AEKP_v1_0 HPAM
HPAM: Hirshfeld Partitioned Atomic Multipoles
Dennis M. Elking, Lalith Perera, Lee G. Pedersen
Comput. Phys. Commun. 183(2012)390
AEOA_v1_0 NVM
A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies
Carl McBride, Eva G. Noya, Carlos Vega
Comput. Phys. Commun. 184(2013)885
AERI_v1_0 MDMC2
MDMC2: A molecular dynamics code for investigating the fragmentation dynamics of multiply charged clusters
David A. Bonhommeau, Marie-Pierre Gaigeot
Comput. Phys. Commun. 185(2014)684
AERQ_v1_0 SYMPLER
SYMPLER: SYMbolic ParticLE simulatoR with grid-computing interface
David Kauzlarić, Marek Dynowski, Lars Pastewka, Andreas Greiner, Jan G. Korvink
Comput. Phys. Commun. 185(2014)1085
AESZ_v1_0 KMCLib
KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations
Mikael Leetmaa, Natalia V. Skorodumova
Comput. Phys. Commun. 185(2014)2340
AESZ_v1_1 KMCLib v1.1
KMCLib 1.1: Extended random number support and technical updates to the KMCLib general framework for kinetic monte-carlo simulations
Mikael Leetmaa, Natalia V. Skorodumova
Comput. Phys. Commun. 196(2015)611
AEVB_v1_0 vttemper
A LAMMPS implementation of volume-temperature replica exchange molecular dynamics
Liang-Chun Liu, Jer-Lai Kuo
Comput. Phys. Commun. 189(2015)119
AEYJ_v1_0 InfiniCharges
InfiniCharges: A Tool for Generating Partial Charges via the Simultaneous fit of Multiframe Electrostatic Potential (ESP) and Total Dipole Fluctuations (TDF).
Marco Sant, Andrea Gabrieli, Pierfranco Demontis, Giuseppe B. Suffritti
Comput. Phys. Commun. 200(2016)190
AFAD_v1_0 MoRiBS-PIMC
MoRiBS-PIMC: a program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo
Tao Zeng, Nicholas Blinov, Grégoire Guillon, Hui Li, Kevin P. Bishop, Pierre-Nicholas Roy
Comput. Phys. Commun. 204(2016)170
AFAS_v1_0 MDBenchmarks
An analytical benchmark and a Mathematica program for MD codes: testing LAMMPS on the 2nd generation Brenner potential
Antonino Favata, Andrea Micheletti, Seunghwa Ryu, Nicola M. Pugno
Comput. Phys. Commun. 207(2016)426
AFBE_v1_0 raaSAFT
raaSAFT: a framework enabling coarse-grained molecular dynamics simulations based on the SAFT-γ Mie force field
Åsmund Ervik, Guadalupe Jiménez Serratos, Erich A. Müller
Comput. Phys. Commun. 212(2016)161
16.14 Atmospheric Chemistry
ADGC_v1_0 ASAD
The ASAD atmospheric chemistry integration package and chemical reaction database.
G.D. Carver, P.D. Brown, O. Wild
Comput. Phys. Commun. 105(1997)197
AETG_v1_0 PumpKin
PumpKin: A tool to find principal pathways in plasma chemical models
A.H. Markosyan, A. Luque, F.J. Gordillo-Vázquez, U. Ebert
Comput. Phys. Commun. 185(2014)2697