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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_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 58(1990)343 | ||

Programming language: Fortran. | ||

Keywords: Electronic, Structure, Molecule, Symmetry-adapted Function, Point group, Irreducible Representation. | ||

Classification: 16.1. | ||

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. | ||

Solution method:Symmetry-adapted linear combinations of the basis functions and other information are obtained by means of the symmetrizing operators. | ||

Restrictions: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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