Second-order Brillouin-Wigner perturbation theory: size-extensivity correction
[ X ]
Tarih
2012
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Size-extensivity correction to second-order Brillouin-Wigner perturbation theory is derived and implemented. For the size-extensivity correction, renormalization term is obtained by modifying the non-physical term in the denominator of the second-order Brillouin-Wigner formulae. We have achieved improved results. The method is illustrated in a series calculations on H2O, BH, HOF, Be and Ne using three different basis sets, and the results are then compared with corresponding coupled cluster double and second-order MOller-Plesset perturbation theory.
Açıklama
Anahtar Kelimeler
Many electron theory, Size-extensivity correction, MOller-Plesset perturbation theory, Brillouin-Wigner perturbation theory, Renormalization term
Kaynak
Theoretical Chemistry Accounts
WoS Q Değeri
Q2
Scopus Q Değeri
Q3
Cilt
131
Sayı
11
