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On the counterpoise correction for the basis set superposition error in large systems

✍ Scribed by J. A. Sordo; S. Chin; T. L. Sordo

Publisher: Springer
Year: 1988
Tongue: English
Weight: 532 KB
Volume: 74
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00528320

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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

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The validrty of the criterion used by Collins and Gallup to establish whether the counterpotse correction overestimates the basis set superpositton error 1s called mto question. Results supporting the original Boys and Bemardi function counterpoise method are presented.

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✍ J.R. Collins; G.A. Gallup 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 131 KB

Gutowski, van Duijneveldt, Chafasinski, and Piela have criticized our analysis of the function counterpoise correction and our conclusion that the correction using the full basis for monomer calculations overcorrects for basis set superposition error. An analysis of their argument shows, however, th