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AbstractAbstract
[en] A new configuration-driven CI algorithm is outlined which eliminates the need for explicit comparison of pairs of Slater determinants through the use of a series of compact tables. In this scheme each pair of configurations is either shown to be non-interacting or to fall into one of nine cases, each of which is characterized fully once certain orbital permutations are determined. The program is divided into three parts: a case structure analysis step including integral label generation, a sort of the required electron repulsion integrals, and finally a procedure in which the foregoing information is combined with tabulated directions for the evaluation of the necessary Hamiltonian matrix elements over spin-adapted functions. Timing improvements of up to more than a factor of four have been achieved with the new algorithm
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Burton, P.G. (ed.); vp; ISBN 0 909716 41 2;
; 1980; p. 1.5.1-1.5.40; University of Wollongong; Wollongong, Australia; Molecular physics and quantum chemistry workshop; Wollongong, Australia; 11 - 15 Feb 1980; 22 refs.

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Conference
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