Programs in Physics & Physical Chemistry
|
|
Programs in Physics & Physical Chemistry |
|
| [Licence| Download | E-mail| New Version Template] aapd_v1_0.gz(15 Kbytes) | ||
|---|---|---|
| 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. | ||
| Classification: 16.1. | ||
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. | ||
Solution method: Symmetry-adapted linear combinations of the basis functions and other information are obtained by means of the symmetrizing operator. | ||
Restrictions: All the most important point groups are included. There is no restriction on the number of the basis functions. | ||
Running time: 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. |
| Disclaimer | ScienceDirect | CPC Journal | CPC | QUB |