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Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field

โœ Scribed by Kong, Liguo; Valeev, Edward F.


Book ID
115458254
Publisher
American Institute of Physics
Year
2010
Tongue
English
Weight
402 KB
Volume
133
Category
Article
ISSN
0021-9606

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The full versus the virtual counterpoise
โœ J.R. Collins; G.A. Gallup ๐Ÿ“‚ Article ๐Ÿ“… 1986 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 468 KB

Hz-H, we have calculated the contribution to the interactton potential from polarization and charge transfer using the SCF supermolecule approach with two versions of the counterpoise correction. We used the original Boys and Bernardi prescription and we used only virtual SCF orbitals from the partn