Programs in Physics & Physical Chemistry
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|Manuscript Title: Generation of symmetry-adapted functions for molecular calculations.|
|Authors: L. Skala|
|Program title: SYMMET|
|Catalogue identifier: AAPD_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 24(1981)135|
|Programming language: Fortran.|
|Computer: ICL 4-72.|
|Operating system: MULTIJOB.|
|RAM: 3K words|
|Word size: 32|
|Keywords: Electronic, Structure, Molecule, Symmetry-adapted Function, Point group, Irreducible Representation.|
Nature of problem:
The group theory is used for the classification of energy states of molecules and the transformation of the eigenvalue problem to a quasidiagonal form.
Symmetry-adapted linear combinations of the basis functions and other information are obtained by means of the symmetrizing operator.
All the most important point groups are included. There is no restriction on the number of the basis functions.
The running time is usually negligible in comparison with other steps of the electronic structure calculation. The test run took 30 s on an ICL 4-72.
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