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Cover Image, Volume 35, Issue 22
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23692
Subject(s) - cover (algebra) , citation , computer science , order (exchange) , correlation , volume (thermodynamics) , image (mathematics) , mathematics , artificial intelligence , library science , physics , geometry , thermodynamics , engineering , mechanical engineering , finance , economics
On page 1609 (DOI: 10.1002/jcc.23666 ), Pooria Farahani et al. present a new approach for calculating dynamic electron correlation effects in large molecular systems using multiconfigurational second order perturbation theory (CASPT2). The method is restricted to cases where partitioning of the molecular system into an active site and an environment is meaningful. Only dynamic correlation effects derived from orbitals extending over the active site are included at the CASPT2 level of theory, whereas the correlation effects of the environment are retrieved at lower computational costs.