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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.
Classification: 16.10.

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.

Solution method:
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.

Restrictions:
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

Running time:
Between several seconds and several minutes