Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aedl_v1_0.tar.gz(30339 Kbytes)|
|Manuscript Title: DAMQT: a graphical package for the analysis of electron density in molecules|
|Authors: Rafael López, Jaime Fernández Rico, Guillermo Ramírez, Ignacio Ema. David Zorrilla|
|Program title: DAMQT1.0|
|Catalogue identifier: AEDL_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 180(2009)1654|
|Programming language: Fortran90 and C++.|
|Operating system: Linux, Windows (Xp, Vista).|
|RAM: 190 Mbytes|
|Keywords: Electron density, electrostatic potential, electric field, Hellmann-Feynman forces, density deformations.|
External routines: Trolltech's Qt (4.3 or higher) (http://www.qtsoftware.com/products), OpenGL (1.1 or higher)(http://www.opengl.org/), GLUT 3.7 (http://www.opengl.org/resources/libraries/glut/).
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.
The current version is limited to 120 atoms, 2000 contracted functions, and lmax = 5 in basis functions. Density must come from a LCAO calculation (any level) with spherical (not Cartesian) Gaussian functions.
The program contains an OPEN statement to binary files (stream) in file GOPENMOL.F90. 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).
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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