During computation of Polarizability and hyperpolarizabilities using two different methods i.e. HF and MP2 with different basis sets, output are exactly same.
What are the possible reasons for the same values ?
Dear Ram,
What you have found in your computations is expected and not surprising since The MP2 and HF values of the polarizabilities as well as the first-hyperpolarizabilities are generally comparable to each other. This is mainly due to the cancellation of errors in the HF method and the basis set effect which even gave HF values in smaller basis closer to the experiment. The MP2 results do not improve the HF values of property although the DFT values seem to converge toward the experimental values as the basis set is increased.
For a comprehensive study on this topic, please see the following link:
https://www.researchgate.net/publication/231247970_Density_Functional_Static_Dipole_Polarizability_and_First-Hyperpolarizability_Calculations_of_Nan_n_2_4_6_8_Clusters_Using_an_Approximate_CPKS_Method_and_its_Comparison_with_MP2_Calculations
Hoping this will be helpful,
Rafik
Article Density Functional Static Dipole Polarizability and First-Hy...
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