How does the Boys and Bernardi counterpoise correction scheme affects the calculated interaction-induced electric properties? Model hydrogen-bonded systems as a case study
作者： A. Roztoczyńska , A. Kaczmarek-Kędziera , R.W. Góra , W. Bartkowiak
DOI: 10.1016/J.CPLETT.2013.03.081
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摘要: Abstract A comprehensive analysis of the influence Boys and Bernardi counterpoise correction on calculated incremental static electric properties (dipole moment, polarizability first-order hyperpolarizability) has been carried out for selected hydrogen-bonded complexes. The model dimeric systems consisting HF, H 3 N 2 CO molecules have chosen as a case study. Calculations components dipole using diffuse Dunning’s basis sets aug-cc-pVXZ (X = D, T, Q, 5) d-aug-cc-pVXZ Q) performed employing various ab initio methods: MP2, MP2-F12, CCSD, CCSD(T) CCSD(T)-F12.
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