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Correcting for basis set superposition error in aggregates containing more than two molecules: ambiguities in the calculation of the counterpoise correction

โœ Scribed by Turi, Laszlo; Dannenberg, J. J.


Book ID
124159250
Publisher
American Chemical Society
Year
1993
Tongue
English
Weight
336 KB
Volume
97
Category
Article
ISSN
0022-3654

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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