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Natural bond orbital‐based energy density analysis for correlated methods: Second‐order Møller–Plesset perturbation and coupled‐cluster singles and doubles
Author(s) -
Imamura Yutaka,
Baba Takeshi,
Nakai Hiromi
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21642
Subject(s) - natural bond orbital , møller–plesset perturbation theory , atomic orbital , coupled cluster , chemistry , perturbation theory (quantum mechanics) , electronic correlation , bond order , molecular orbital , computational chemistry , atomic physics , density functional theory , electron , bond length , molecule , physics , quantum mechanics , organic chemistry
Natural bond orbital‐based energy density analysis (NBO‐EDA), which split energies into atomic and bonding contributions, is proposed for correlated methods such as coupled‐cluster singles and doubles (CCSD) and second‐order Møller–Plesset (MP2) perturbation. Applying NBO‐EDA for CCSD and MP2 to ethylene and the Diels–Alder reaction, we are successful in obtaining useful knowledge regarding electron correlation of π‐ and σ‐type orbitals, and clarifying the difference of the reaction barriers and heat of reaction calculated by CCSD and MP2. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008