Improvements on the direct SCF method
Authors:
- 1 January 1989
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 10 (1) , 104-111
Abstract
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.Keywords
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