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Small gaussian basis sets for AB initio calculations on large molecules

✍ Scribed by E.L. Mehler; C.H. Paul

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 467 KB
Volume: 63
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)80477-7

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✦ Synopsis

Gausshn basis sets of (Ss, Zp) for carbon, nitrogen, and oxygen, and (7s. Ip) for phosphorous and sulfur hake been ds\eloped for ab initio calculations of biological molecules. Double zeta contracted bases are gRen for all five atoms_ Minimum bases are given for carbon. nitrogen and oxygen, and a method is dereioped for rephcaring primnires in order to minimize the energ loss when contracting small bases. ?Xe contracted basrs are applied to formamide and the results are compared with those obtained from other small basis sets.

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