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Ab‐initio multireference ci calculations on CH 3 NO 2 confirm earlier preliminary GVB and MCSCF/CI results that HNO 2 and CH 3 NO 2 have multiconfiguration ground electronic states even at equilibrium geometry as well as multiconfiguration excited states
Author(s) -
Chabalowski Cary,
Hariharan P. C.,
Kaufman Joyce J.,
Buenker Robert
Publication year - 2009
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.560240868
Subject(s) - chemistry , ab initio , multireference configuration interaction , library science , computational chemistry , configuration interaction , computer science , organic chemistry , molecule