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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_0Distribution 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. | ||

Classification: 16.10. | ||

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. | ||

Solution method:The symmetry orbitals are constructed by means of a projection operator technique. Linearly independent basis functions are selected. | ||

Restrictions:The program is applicable to finite double point groups only. 36 groups are included. | ||

Running time:Less than 30 s. |

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