Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] abhw_v1_0.gz(50 Kbytes)|
|Manuscript Title: Computation of relativistic symmetry orbitals for finite double point groups. See erratum Comp. Phys. Commun. 55(1989)469.|
|Authors: J. Meyer, W.-D. Sepp, B. Fricke, A. Rosen|
|Program title: TSYM|
|Catalogue identifier: ABHW_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 54(1989)55|
|Programming language: Fortran.|
|Computer: IBM 3090-200.|
|Operating system: MVS/XA.|
|Word size: 32|
|Keywords: Molecule, Wave function, Relativistic symmetry Orbital, Time reversal, Finite double point Group.|
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.
The symmetry orbitals are constructed by means of a projection operator technique. Linearly independent basis functions are selected.
The program is applicable to finite double point groups only. 36 groups are included.
Less than 30 s.
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