Aufsatz
Computation of relativistic symmetry orbitals for finite double point groups
Abstract
A program is presented for the construction of relativistic symmetry-adapted molecular basis functions. It is applicable to 36 finite double point groups. The algorithm, based on the projection operator method, automatically generates linearly independent basis sets. Time reversal invariance is included in the program, leading to additional selection rules in the non-relativistic limit.
Citation
In: Computer physics communications. Amsterdam : North Holland Publ. 54 (1989), S. 55 - 73Citation
@article{urn:nbn:de:hebis:34-2008092223893,
author={Meyer, J. and Sepp, Wolf-Dieter and Fricke, Burkhard and Rosén, Arne},
title={Computation of relativistic symmetry orbitals for finite double point groups},
year={1989}
}
0500 Oax 0501 Text $btxt$2rdacontent 0502 Computermedien $bc$2rdacarrier 1100 1989$n1989 1500 1/eng 2050 ##0##urn:nbn:de:hebis:34-2008092223893 3000 Meyer, J. 3010 Sepp, Wolf-Dieter 3010 Fricke, Burkhard 3010 Rosén, Arne 4000 Computation of relativistic symmetry orbitals for finite double point groups / Meyer, J. 4030 4060 Online-Ressource 4085 ##0##=u http://nbn-resolving.de/urn:nbn:de:hebis:34-2008092223893=x R 4204 \$dAufsatz 4170 7136 ##0##urn:nbn:de:hebis:34-2008092223893
2008-09-22T09:03:02Z 2008-09-22T09:03:02Z 1989 0010-4655 urn:nbn:de:hebis:34-2008092223893 http://hdl.handle.net/123456789/2008092223893 830687 bytes application/pdf eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Computation of relativistic symmetry orbitals for finite double point groups Aufsatz A program is presented for the construction of relativistic symmetry-adapted molecular basis functions. It is applicable to 36 finite double point groups. The algorithm, based on the projection operator method, automatically generates linearly independent basis sets. Time reversal invariance is included in the program, leading to additional selection rules in the non-relativistic limit. open access In: Computer physics communications. Amsterdam : North Holland Publ. 54 (1989), S. 55 - 73 Meyer, J. Sepp, Wolf-Dieter Fricke, Burkhard Rosén, Arne
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