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Direct minimization of the energy functional in LCAO – MO calculations
Author(s) -
Kari R.,
Sutcliffe B. T.
Publication year - 1973
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.560070304
Subject(s) - minification , open shell , energy minimization , nonlinear system , linear combination of atomic orbitals , energy (signal processing) , energy functional , mathematics , density functional theory , computational chemistry , chemistry , physics , atomic physics , mathematical analysis , mathematical optimization , quantum mechanics , statistics , basis set
In this paper we obtain formulae useful in methods for the direct minimization of the energy functional in the LCAO ‐ MO ‐ MC ‐ SCF approach. The formulae are appropriate for dealing with variations in both the linear and nonlinear parameters. We include formulae for the usual closed‐ and open‐shell problems as special cases.