The utilization of abelian point group symmetry in the graphical unitary group approach to the calculation of correlated electronic wavefunctions
โ Scribed by Isaiah Shavitt
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 785 KB
- Volume
- 63
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
Received 23 Februan 1979 A procedure is described for the utilization of abelian point group symmetry in the grdp1Cc.d unitary group approach KXJGA) to calcuhtions of correlated electronic wakefunctions_ The procedure is based on d recursirely computed set of symmetry dependent countin g indices. and results in the separate numberin_e. uithour gaps, of the Crlfmd aatcs (configure-Con functions) belonging to each symmetry species.
๐ SIMILAR VOLUMES
Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un