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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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Details

ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

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

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