On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study
作者： Agnieszka Zawada , Anna Kaczmarek-Kędziera , Wojciech Bartkowiak
DOI: 10.1007/S00894-011-1312-0
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摘要: A detailed analysis of the selected DFT functionals for calculations interaction-induced dipole moment, polarizability and first-order hyperpolarizability has been carried out. The hydrogen-bonded model chains consisting HF, H2CO H3N molecules have chosen as a case study. components static electric properties using diffuse Dunning’s basis set (aug-cc-pVDZ) performed employing different types density (B3LYP, LC-BLYP, PBE0, M06-2X CAM-B3LYP). Obtained results compared with those gained at CCSD(T) level theory. counterpoise correction scheme, namely site-site function counterpoise, applied in order to eliminate superposition error. tests allow conclude that can provide useful tool prediction properties, however caution be urged their decomposition two- many-body terms. Figure Hydrogen-bonded
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