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Developments in the calculation of electronic wavefunctions for molecules: MCSCF, CI, and numerical SCF for molecules
Author(s) -
Hinze Juergen,
Chemie Fak. F.
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.560200809
Subject(s) - wave function , configuration interaction , chemistry , full configuration interaction , computational chemistry , field (mathematics) , function (biology) , electronic structure , molecule , quantum mechanics , physics , mathematics , organic chemistry , evolutionary biology , pure mathematics , biology
The multiconfiguration self‐consistent‐field (MCSCF) theory will be presented, discussing in particular (a) the advantages, necessity, and limitations of the method; (b) the merits of the various different procedures for the solution of the MCSCF orbital equations, and (c) some considerations useful for the configuration selection in an MCSCF calculation. A scheme for large scale configuration interaction (CI) calculations based on a general multiconfigurational reference function will be emphasized. The progress made and experiences gained in the development of a numerical SCF procedure for general molecules will be described, giving an outlook towards promise and future extensions of this procedure.