Open AccessFrozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane
Author(s) -
Andrew G. Taube,
Rodney J. Bartlett
Publication year - 2008
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.2902285
Subject(s) - atomic orbital , coupled cluster , nitroethane , basis set , cluster (spacecraft) , chemistry , molecular orbital , relaxation (psychology) , computational chemistry , atomic physics , density functional theory , physics , thermodynamics , quantum mechanics , molecule , nitromethane , computer science , programming language , psychology , social psychology , electron
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