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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_0Distribution 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 |

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