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The use of symmetry in direct Møller-Plesset second-order calculations (1993)

Murray, Christopher W. ; Andrews, Jamie S. ; Amos, Roger D.

Springer

Theoretical chemistry accounts 86 (1993), S. 279-284

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ISSN: 1432-2234

Keywords: Second-order calculations ; MP2 ; Abelian point group symmetry ; Ethylene ; Benzene

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Summary An algorithm for utilising abelian point group symmetry in direct MP2 energy calculations is presented. This is based upon the direct MP2 method of Head-Gordon, Pople and Frisch. The method uses the petite atomic orbital integral list as in conventional transformations coupled with a symmetry adaption of the three quarter transformed integrals. Representative calculations for ethylene and benzene are presented which demonstrate the potential of the method.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01130824

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