The full versus the virtual counterpoise correction for basis set superposition error in self-consistent field calculations
✍ Scribed by J.R. Collins; G.A. Gallup
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 468 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
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 partner of each subsystem as suggested by Daudey, Malrieu and Rojas. We give results for various geometries using various bases. From our results we conclude that the original version definitely can overcorrect for the basis set superposition error in some cases and possibly always does. According to our criterton, the modified counterpoise correction does not overcorrect in the cases tested, and it appears, therefore, to provide a more reasonable procedure.