An alternative approximation to state-specific multireference second-order Brillouin-Wigner perturbation theory: size-extensivity correction
[ X ]
Tarih
2013
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
State-specific, multireference, second order, Brillouin-Wigner perturbation theory is examined provided that providing a size-extensive correction to the electron correlation problem for systems that demand the use of a multireference function. We derived the renormalization term. An important aspect of this renormalization term is to cancel the non-physical terms. The computer implementations are made for bond breaking process in the ground states of the diatomic hydride using the two configuration state functions. We have achieved improved results. The results are compared with the rigorously size-extensive methods such as, MOller-Plesset perturbation theory, that is, MP2, full configuration interaction and allied methods using the same basis sets.
Açıklama
Anahtar Kelimeler
State-specific multireference theory, Size-extensivity correction, MOller-Plesset perturbation theory, Brillouin-Wigner perturbation theory, Renormalization term
Kaynak
Theoretical Chemistry Accounts
WoS Q Değeri
Q3
Scopus Q Değeri
Q3
Cilt
132
Sayı
3
