BSSE‐free description of the formamide dimers

Abstract

AbstractThe different configurations (linear, zig‐zag, and cyclic) of formamide dimers have been studied at the level of both Hartree–Fock (HF) and second order Møller–Plesset perturbation theory (MP2). The widely used a posteriori Boys–Bernardi “counterpoise” (CP) correction scheme has been compared with our a priori methods utilizing the “chemical Hamiltonian approach” (CHA). The appropriate interaction energies have been calculated in six different basis sets (6‐31G, 6‐31G**, DZV, DZP, TZV, and cc‐pVDZ). © 2001 John Wiley & Sons, Inc. Int J Quant Chem, 2001