Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms

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Perturbation Expansion Theory Corrected From Basis Set Superposition Error II. Charge-transfer, pair correlation and dispersion terms

The second order perturbation theory based on the locally projected molecular orbitals is developed. A few test calculations with cc-pVDZ and aug-cc-pVDZ basis sets are carried out for the dimers, (H2O)2 and (HF)2. The charge transfer terms remove the de…ciency of the locally projected self-consistent …eld method for molecular interaction (LP SCF MO MI), and the potential energy curves calculat...

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Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error.

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ژورنال

عنوان ژورنال: Theoretical Chemistry Accounts

سال: 2006

ISSN: 1432-881X,1432-2234

DOI: 10.1007/s00214-006-0157-6