Title: A study of Basis set for calculating the Second hyperpolarizabilities γ of molecules
Abstract: The second hyperpolarizabilities (γ) of several molecules H_2O,CO,HF,H_2 and N_2 have been calculated at the expanded basis sets: 6-31G+,D95+,ANO+,aug-cc-pVDZ+, and Hypol,4-aug-cc-pVTZ basis sets by Finite-Field method (FF) method in the context of electron correlation corrected molecular energies. Because the Hartree-Fock limits can be obtained at the 4-aug-cc-pVTZ basis set, this basis set is good estimates for choosing the suitable basis set for the second hyperpolarizabilites (γ). We use the values calculated at CCSD(T)/4-aug-cc-pVTZ level, and calculated at 4-aug-cc-pVTZ basis set by different methods to estimate whether the basis sets are good or bad. The MP2/aug-cc-pVDZ+ level is found to perform well.
Publication Year: 2005
Publication Date: 2005-01-01
Language: en
Type: article
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