Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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| Index | Classification |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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_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_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_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_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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
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