The full versus the virtual counterpoise
โ
J.R. Collins; G.A. Gallup
๐
Article
๐
1986
๐
Elsevier Science
๐
English
โ 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