Improvements on the direct SCF method |
| |
Authors: | Marco H ser,Reinhart Ahlrichs |
| |
Affiliation: | Marco Häser,Reinhart Ahlrichs |
| |
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: | |
|
|