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The effective fragment potential method. An approximate ab initio mo method for large molecules

✍ Scribed by Katsuhisa Ohta; Yasunori Yoshioka; Keiji Morokuma; Kazuo Kitaura

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 501 KB
Volume: 101
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)80296-6

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✦ Synopsis

The effective fragment potential (ErP) approximation within the ab initio hi0 method is proposed. Only the active electrons of a molecule are explicitly taken into account. the rest of the molecule being replaced by an effective potential. Corrsldcring NH3 LIS 1 two-electron system. the potcnrial parameters have been determined and tested for various com-p1c\es.

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