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N 2 ‐time‐dependent SCF scheme
Author(s) -
Adamowicz Ludwik,
McCullough E. A.
Publication year - 1984
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.560260306
Subject(s) - diatomic molecule , computation , basis (linear algebra) , basis set , scheme (mathematics) , operator (biology) , set (abstract data type) , matrix (chemical analysis) , square (algebra) , atomic physics , mathematics , computational chemistry , physics , statistical physics , quantum mechanics , molecule , algorithm , chemistry , computer science , mathematical analysis , geometry , biochemistry , repressor , chromatography , transcription factor , gene , programming language
A new procedure for the Fock matrix operator construction is proposed. Its application for RHF calculations on diatomic molecules using Slater orbital basis sets shows that the computation time for the new SCF procedure is proportional to the square of the basis set size.