Generation of symmetry-adapted functions for molecular calculations

Published: 1 January 1981| Version 1 | DOI: 10.17632/zddwdtgttk.1
Contributor:
Lubomír Skála

Description

Title of program: SYMMET Catalogue Id: AAPD_v1_0 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. 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)

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Categories

Physical Chemistry, Molecular Physics, Computational Physics

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