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Quantum interference from charge conservation

โœ Scribed by G.N. Ord


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
286 KB
Volume
173
Category
Article
ISSN
0375-9601

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๐Ÿ“œ SIMILAR VOLUMES


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Two charge-conserving integral approximations are presented, one for nqlecting and another for approximating the less important integrals that arise in quantum chemicsl calculations on molecular systems. Results are presented for test calculations on ethylene and glycine.

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A charge conserving approximation method for ab initio calculations is presented. We replace STOs by STO-2G functions for evaluating three-and four-center integrals and keep the STO-2G two-orbital charge distributions having the same total charge as the STOs. Results are presented for test calculati