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Average fock operators
Author(s) -
Carbó Ramon,
Domingo Llorençl,
Gregori Josep
Publication year - 1980
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.560180508
Subject(s) - fock space , operator (biology) , set (abstract data type) , statistical physics , coulomb , state (computer science) , mathematics , physics , quantum mechanics , computational chemistry , chemistry , computer science , algorithm , biochemistry , repressor , transcription factor , gene , programming language , electron
Average procedures of SCF methods are discussed. Although average operators are known from early Hartree–Fock times, some remarks against indiscriminate use of such operator forms may still be useful. In general, unless a very particular set of average structures is chosen, a dependence of final results on the SCF starting vectors is a troublesome fact. Consequently, energies, populations and molecular parameters in general may show unpredictable behavior under various trial vectors. It is shown that variationally coherent operator forms are given by state parameters with equal values for all the active MO 's used in the construction of Coulomb and exchange terms throughout the SCF cycles.