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説明
<jats:title>Abstract</jats:title><jats:p>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.</jats:p>
収録刊行物
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- Journal of Computational Chemistry
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Journal of Computational Chemistry 10 (1), 104-111, 1989-01
Wiley
