Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aedl_v2_0.tar.gz(39251 Kbytes)|
|Manuscript Title: DAMQT 2.0: a new version of the DAMQT package for the analysis of electron density in molecules|
|Authors: Rafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema, David Zorrilla|
|Program title: DAMQT 2.0|
|Catalogue identifier: AEDL_v2_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 192(2015)289|
|Programming language: Fortran90 and C++.|
|Operating system: Linux, Windows (7, 8).|
|RAM: 200 Mbytes|
|Keywords: Electron density, Electrostatic potential, Electric field, Hellmann-Feynman forces, Density deformations.|
External routines: Qt (4.8 or higher), OpenGL (3.x or higher), freeGLUT 2.8.x
Nature of problem:
Analysis of the molecular electron density and density deformations, including fast evaluation of electrostatic potential, electric field and Hellmann-Feynman forces on nuclei.
The method of Deformed Atoms in Molecules, reported elsewhere, is used for partitioning the molecular electron density into atomic fragments, which are further expanded in spherical harmonics times radial factors. The partition is used for defining molecular density deformations and for the fast calculation of several properties associated to density.
Density must come from a LCAO calculation (any level) with spheri- cal (not Cartesian) Slater or Gaussian functions.
The program contains an OPEN statement to binary files (stream) in several files. This statement has not a standard syntax in Fortran 90. Two possibilities are considered in conditional compilation: Intel's ifort and Fortran2003 standard. This latter is applied to compilers other than ifort (gfortran uses this one, for instance).
Quick-start guide and User's manual in PDF format included in the package. User's manual is also accessible from the Graphical User Interface.
Largely dependent on the system size and the module run (from fractions of a second to hours).
|||J. Fernández Rico, R. López, I. Ema and G. Ramírez, J. Mol. Struct. Theochem 727 (2005) 115.|
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