Computation of relativistic symmetry orbitals for finite double point groups

Published: 1 January 1989| Version 1 | DOI: 10.17632/k4cs8k4xvt.1
J. Meyer, W.-D. Sepp, B. Fricke, A. Rosén


Abstract A program is presented for the construction of relativistic symmetry-adapted molecular basis functions. It is applicable to 36 finite double point groups. The algorithm, based on the projection operator method, automatically generates linearly independent basis sets. Time reversal invariance is included in the program, leading to additional selection rules in the non-relativistic limit. Title of program: TSYM Catalogue Id: ABHW_v1_0 Nature of problem Relativistic symmetry-adapted basis functions are generated for molecules of 36 finite point symmetry groups. Time reversal is included as an additional symmetry operation. Versions of this program held in the CPC repository in Mendeley Data ABHW_v1_0; TSYM; 10.1016/0010-4655(89)90032-5 ABHW_v2_0; TSYM, version 2.0; 10.1016/0010-4655(96)00058-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics