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New concepts in bonded functions theory. I. alternative way of matrix elements evaluation (1985)

Golȩbiewski, A. ; Broclawik, E.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 27 (1985), S. 613-623

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: A new method of evaluation of energy matrix elements has been derived for bonded functions of Boys and a spinless Hamiltonian. In configuration-driven CI algorithm the new approach is two to four times faster than the original Reeves' one, the relative speed depending on the case. In integral-driven CI the new approach is about 10 to 12 times faster than the equivalent approach based on the Reeves' scheme.

Zusätzliches Material: 3 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560270510

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Digitale Medien

New concepts in bonded functions theory II. Canonical set of high internal symmetryThe Editor deeply regrets announcing the death of Professor gołȩbiewski on march 27, 1987. (1988)

Golebiewski, A. ; Broclawik, E. ; Witko, M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 33 (1988), S. 247-262

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: A new definition of a canonical set of bonded functions has been introduced. For a given configuration with r singly occupied orbitals and given multiplicity, the set exhibits symmetry properties of a group of order r. It simplifies the evaluation of the energy matrix H as well as the orthogonalization procedure.

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560330307

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New concepts in bonded functions theory. III. Orthogonalization problem (1989)

Gołȩlbiewski, A. ; Brocławik, E. ; Witko, M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 35 (1989), S. 425-432

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ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: One of possible approaches to the CI method is based on Boys bonded functions which can be generated in a systematic way forming an independent set of high internal symmetry. The main disadvantage of bonded functions is their nonorthogonality. In this paper a scheme is proposed for passing to orthogonalized set of bonded functions together with the appropriate algorithm for the transformation of the energy matrix H. The orthogonalization matrices are shown to reflect high symmetry of the canonical set of bonded functions, and in what follows they can be defined by short vectors. Moreover, the orthogonalization transformation can be handled in a blockwise manner.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560350307

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