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

Published: 1 January 1990| Version 1 | DOI: 10.17632/nv99ytx2tm.1
Lubomír Skála


Abstract A few hundred changes in the original code written in ICL 4-72 FORTRAN have been made. A new version can be compiled without any difficulties by standard FORTRAN 77 compilers Title of program: SYMMET VERSION 2 Catalogue Id: AAPD_v2_0 [ABRA] 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. Versions of this program held in the CPC repository in Mendeley Data AAPD_v1_0; SYMMET; 10.1016/0010-4655(81)90087-4 AAPD_v2_0; SYMMET VERSION 2; 10.1016/0010-4655(90)90068-C This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics