An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminal.
A variant of the MP2-R12 class of theories is introduced using an arbitrary geminal function in the place of r12. Integrals are derived for the case where the geminal is expanded in a basis of Gaussian functions in the interelectronic distance. Recurrence relations are derived that do not depend on the exponents of the Gaussian geminals, allowing much of the integration work to be performed after summations over the geminal expansion. Sample calculations at various levels of explicitly correlated MP2 theory are presented for He, Ne, and water.
May
Andrew J
AJ
School of Chemistry, University of Bristol, Cantocks Close, Bristol BS8 1TS, United Kingdom.
Manby
Frederick R
FR