Estimating correlation energy and basis set error for Hartree–Fock-SCF calculation by scaling during the SCF subroutine with inserting only a few program lines, using analytical integration and no extra CPU time and no extra disc space-Reference-Cited by-同舟云学术

Estimating correlation energy and basis set error for Hartree–Fock-SCF calculation by scaling during the SCF subroutine with inserting only a few program lines, using analytical integration and no extra CPU time and no extra disc space

Published:2011-11 Issue:1-3 Volume:975 Page:20-23
ISSN:2210-271X
Container-title:Computational and Theoretical Chemistry
language:en
Short-container-title:Computational and Theoretical Chemistry

Author:

Kristyan Sandor

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry

Reference8 articles.

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5. Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

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