An efficient code for calculation of the 6C, 9C and 12C symbols for C-3v, T-d, and O-h point groups

作者：Nikitin A V^*

来源：Computer Physics Communications, 2012, 183(3): 733-736.

DOI：10.1016/j.cpc.2011.11.012

• Irreducible tensorial formalism
• 6C symbols
• 9C symbols
• 12C symbols
• C-3v, T-d, and O-h point groups
• High resolution molecular spectroscopy

A new code designed to calculate the 6C, 9C, and 12C symbols for C-3v, T-d, and O-h point groups is presented. The program is based on an algorithm that uses the symmetry property between pair and impair representations. This algorithm allows one to speed up the C-symbols calculation and increase the efficiency of spectroscopic programs based on the irreducible tensorial formalism. %26lt;br%26gt;Program summary %26lt;br%26gt;Program title: 6912C %26lt;br%26gt;Catalogue identifier: AEKZ_v1_0 %26lt;br%26gt;Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEKZ_v1_0.html %26lt;br%26gt;Program obtainable from: CPC Program Library, Queen%26apos;s University, Belfast, N. Ireland %26lt;br%26gt;Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html %26lt;br%26gt;No. of lines in distributed program, including test data, etc.: 1214 %26lt;br%26gt;No. of bytes in distributed program, including test data, etc.: 22097 Distribution format: tar.gz %26lt;br%26gt;Programming language: C++ %26lt;br%26gt;Computer: Any computer with C, C++ compiler %26lt;br%26gt;Operating system: Linux SUSE, Windows XP64 %26lt;br%26gt;RAM: 400 Kb %26lt;br%26gt;Classification: 4.2, 16.2, 16.3 %26lt;br%26gt;Nature of problem: Spectroscopy of symmetric atmospheric molecules. %26lt;br%26gt;Solution method: The program is based on an algorithm that uses the symmetry property between pair and impair representations. %26lt;br%26gt;Running time: The test program provided takes a few seconds for C-3v, a few minutes for T-d and a few days for O-h.

• 出版日期2012-3