Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aapd_v2_0.gz(15 Kbytes)|
|Manuscript Title: A new version of the program for the generation of symmetry-adapted functions for molecular calculations.|
|Authors: L. Skala|
|Program title: SYMMET VERSION 2|
|Catalogue identifier: AAPD_v2_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 58(1990)343|
|Programming language: Fortran.|
|Keywords: Electronic, Structure, Molecule, Symmetry-adapted Function, Point group, Irreducible Representation.|
Nature of problem:
The group theory is used for the classification of the electron states of molecules and the transformation of the matrix eigenvalue problem to a quasidiagonal form. If the p-basis on any atom is used, the group analysis of the vibrational problems can also be made.
Symmetry-adapted linear combinations of the basis functions and other information are obtained by means of the symmetrizing operators.
All the most important point groups are included. There is no restriction on the number of the basis functions. The basis functions can be of s-, p-, and d-type.
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