Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] abhw_v2_0.gz(72 Kbytes)|
|Manuscript Title: A new version of the program TSYM generating relativistic molecular symmetry orbitals for finite double point groups.|
|Authors: J. Meyer, W.-D. Sepp, B. Fricke, A. Rosen|
|Program title: TSYM, version 2.0|
|Catalogue identifier: ABHW_v2_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 96(1996)263|
|Programming language: Fortran.|
|Computer: PC with Intel 80486.|
|Operating system: MS-DOS 6.20, UNIX.|
|RAM: 4MBK words|
|Word size: 32|
|Keywords: Molecule, Wave function, Relativistic symmetry Orbital, Time reversal, Finite double point Group.|
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.
The symmetry-adapted basis functions are constructed as linear combinations of atomic wave functions by means of the projection operator technique. Linearly independent symmetry orbitals are selected.
Reasons for new version:
Addition of further symmetry groups to the program (e.g., the icosahedral groups) Generalization of the formalism to Dirac spinors Correction of errors in the original program.
The program is only applicable to finite double point groups. 45 groups are included. Maximum number of atoms: 120. Ranges of atomic quantum numbers: 0 <= l <= 5 1/2 <= j <= 9/2 (half-integral values only) Maximum dimension of the Hilbert space spanned by all atomic orbitals: 7200
Between several seconds and several minutes
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