Relativistic self-consistent-field methods for molecules. I. Dirac–Fock multiconfiguration self-consistent-field theory for molecules and a single-determinant Dirac–Fock self-consistent-field method for closed-shell linear molecules
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- O. Matsuoka
- Department of Physics and Department of Material Science, The University of Electro-Communications, Chofu, Tokyo 182, Japan
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- N. Suzuki
- Department of Physics and Department of Material Science, The University of Electro-Communications, Chofu, Tokyo 182, Japan
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- T. Aoyama
- Department of Physics and Department of Material Science, The University of Electro-Communications, Chofu, Tokyo 182, Japan
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- G. Malli
- Department of Chemistry, Simon Fraser University, Burnaby, British Columbia, V5A 1S6, Canada
抄録
<jats:p>A general Dirac–Fock multiconfiguration self-consistent-field (MC SCF) formalism for molecules is presented and the matrix form of the Dirac–Fock MC SCF equations is given for use in the basis set expansion method. As a special case of the general theory, a single-determinant Dirac–Fock SCF theory is derived for closed-shell linear molecules and the expressions are given for the matrix elements, which turn out to be real with a proper choice of phase factor for the basis spinors. The results are presented for H2 and LiH using the Slater-type basis functions and a general discussion of the method and the results is also given.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 73 (3), 1320-1328, 1980-08-01
AIP Publishing
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詳細情報 詳細情報について
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- CRID
- 1363670320684821120
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- DOI
- 10.1063/1.440245
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- ISSN
- 10897690
- 00219606
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- データソース種別
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- Crossref