Titlebook: ETO Multicenter Molecular Integrals; Proceedings of the F Charles A. Weatherford,Herbert W. Jones Conference proceedings 1982 D. Reidel Pub

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Conference proceedings 1982anuscript. Also, of course, we sincerely appreciate the participation of the attendees and especially the contributors to this work. As a result of their presentations, the conference was a very intense and fertile forum for the exchange of ideas on a very important and historic problem of quantum c

发展

MAPLE

拖债

灿烂

aining accurate, efficient algorithms for performing multicenter integrals, which result from the use of exponential functions as basis sets for LCAO-MO calculations. This is a problem as old as quantum chemistry itself. Indeed, “the problem” may be considered a classic problem of quantum chemistry.

Processes

ital’s center. Through judicious choice of these expansion points, it is possible to calculate the general electron-repulsion integral for orbitals displaced at most by distances of the order of the bond lengths.

Migratory

Palpate

gerontocracy

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We review the progress recently made in obtaining closed form expressions for the expansion of general orbitals about a displaced centre and establish the equivalence between different expansions. We also examine how these expressions do have the desired limit as the displacement approaches zero.