A new version of the program for the generation of symmetry-adapted functions for molecular calculations

✍ Scribed by Lubomír Skála

• Publisher: Elsevier Science
• Year: 1990
• Tongue: English
• Weight: 69 KB
• Volume: 58
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(90)90068-c

✦ Synopsis

Title of version: SYMMET version 2

Nature of physical problem The group theory is used for the classification of the electron Catalogue number: ABRA states of molecules and the transformation of the matrix eigenvalue problem to a quasidiagonal form. If the p-basis on Program obtainable from: CPC Program Library, Queen's any atom is used, the group analysis of the vibrational University, Belfast, N. Ireland (see application form in this problems can also be made. issue) Method of solution Reference to original program: catalogue number: AAPD; title: Symmetry-adapted linear combinations of the basis functions SYMMET; ref in CPC: 24 (1981) 135 and other information are obtained by means of the symmetrizing operators.