BSSE-Free Description of the Formamide Dimers
نویسندگان
چکیده
The 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). c © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 617–622, 2001
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