Second-order Brillouin-Wigner perturbation theory: size-extensivity correction

Aksu H.

THEORETICAL CHEMISTRY ACCOUNTS, cilt.131, sa.11, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 131 Sayı: 11
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1007/s00214-012-1285-9
  • Dergi Adı: THEORETICAL CHEMISTRY ACCOUNTS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Çanakkale Onsekiz Mart Üniversitesi Adresli: Hayır

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.