Reply to “does the boys and bernardi function counterpoise method actually overcorrect the basis set superposition error?”

✍ Scribed by J.R. Collins; G.A. Gallup

• Publisher: Elsevier Science
• Year: 1986
• Tongue: English
• Weight: 131 KB
• Volume: 129
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(86)80222-6

✦ Synopsis

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, that they do not use the counterpoise correction in the original Boys and Bemardi form as we did. In addition, they focus their attention on a different representation of the polarization and charge transfer component of the energy of interaction from the one we used. We therefore contend that their argument does not apply to our discussion, and we stand by our original conclusions.