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Complex solutions to simple molecular orbital problems
Author(s) -
Edwards W. Daniel
Publication year - 1988
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.560340859
Subject(s) - singlet state , simple (philosophy) , open shell , molecular orbital , wave function , fragment molecular orbital , statistical physics , computational chemistry , physics , quantum mechanics , chemistry , molecule , philosophy , epistemology , excited state
Some general properties of complex coefficient closed‐shell molecular orbital calculations ( CRHF ) are examined. These types of calculations can be useful for describing systems where the restriction of real coefficients requires multideterminant wave functions. Examples of systems where CRHF calculations are useful are presented. These examples include singlet O 2 , singlet Cr 2 , and CH 2+ 4 .