A new version of the program TSYM generating relativistic molecular symmetry orbitals for finite double point groups
Description
Abstract A revised and extended version of the program TSYM is presented. Relativistic symmetry-adapted basis systems for molecular calculations are constructed from atomic orbitals according to the LCAO method. The molecular symmetry group can be one of 45 finite double point groups. The algorithm based on the projection operator formalism automatically ensures the linear independence of the symmetry orbitals. Time reversal invariance, taken into account as an additional symmetry property, provides f... Title of program: TSYM, version 2.0 Catalogue Id: ABHW_v2_0 [ADDO] Nature of problem Relativistic symmetry-adapted basis systems for molecular calculations are generated. 45 finite point symmetry groups are possible. 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)