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On the validity of the counterpoise correction for the basis set superposition error including the fragment relaxation terms

✍ Scribed by V. M. Rayón; J. A. Sordo

Publisher
Springer
Year
1998
Tongue
English
Weight
200 KB
Volume
99
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

The full versus the virtual counterpoise
The full versus the virtual counterpoise correction for basis set superposition error in self-consistent field calculations
✍ J.R. Collins; G.A. Gallup 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 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