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An optimized minimal contracted-gaussian basis set for organic PI-systems

✍ Scribed by J.M. Schulman; C.J. Hornback; J.W. Moskowitz

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 418 KB
Volume: 8
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)80064-7

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✦ Synopsis

An optimized basis set of contracted gaussian type functions (CGTF!s) for ethylene is obtained by scaling "best-atom" carbon and hydrogen CGTF exponents to minimize the ethylene molecular SCF energy. The optimization gives improvement in energies, net charges, and one-electron properties. When used as a basis for benzene, the ethylene-optimized set gives good agreement with energies and properties computed in an extended CGTF set.

Much of the recent progress in performing ah iuitio molecular orbital treatments

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