Digitale Medien
New York, NY [u.a.]
:
Wiley-Blackwell
Journal of Computational Chemistry
10 (1989), S. 104-111
ISSN:
0192-8651
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Biochemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
Three improvements on the direct self-consistent field method are proposed and tested which together increase CPU-efficiency by about 50%: (i) selective storage of costly integral batches; (ii) improved integral bond for prescreening; (iii) decomposition of the current density matrix into a linear combination of previous density matrices - for which the two-electron contributions to the Fock matrix are available - and a remainder ΔD, which is minimized; construction of the current Fock matrix only requires processing of the small ΔD which enhances prescreening.
Zusätzliches Material:
3 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/jcc.540100111
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