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Exponent optimization by uniform scaling technique (1985)

Koga@f @f, Toshikatsu ; Kobayashi, Hisayoshi

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 82 (1985), S. 1437-1439

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: A simple optimization method for orbital exponents embedded in a molecular wave function is proposed by combining the uniform scaling technique and the energy gradient method with respect to nuclear positions. No additional gradient calculations are needed. In this method, all the exponents are optimized through a single common scale factor and the resulting wave function satisfies the virial theorem. Illustrative examples are given for several simple molecules.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.448416

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