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

Published: 1 March 2012| Version 1 | DOI: 10.17632/vkfmwmt2zj.1
A.V. Nikitin


Abstract A new code designed to calculate the 6C, 9C, and 12C symbols for C3 _v , ^(Td), and ^(Oh)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. Title of program: 6912C Catalogue Id: AEKZ_v1_0 Nature of problem Spectroscopy of symmetric atmospheric molecules. Versions of this program held in the CPC repository in Mendeley Data AEKZ_v1_0; 6912C; 10.1016/j.cpc.2011.11.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics, Computational Method