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

J. Chem. Theory Comput., 3 (3), 716 -727, 2007. 10.1021/ct6003627 S1549-9618(60)00362-7
Web Release Date: March 8, 2007

Density Functional Static Dipole Polarizability and First-Hyperpolarizability Calculations of Na_n (n = 2, 4, 6, 8) Clusters Using an Approximate CPKS Method and its Comparison with MP2 Calculations

K. B. Sophy, Patrizia Calaminici, and Sourav Pal*

Theory Group, Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India, and Departmento de Quimica, CINVESTAV, Av. Instituto Politecnico Nacional 2508, A. P. 14-740 Mexico, D. F. 07000, Mexico

Received December 14, 2006

Abstract:

We report the static dipole polarizability and first-hyperpolarizability of the sodium atom clusters, Na_n, n = 2, 4, 6 and 8, using our recent implementation of a numerical-analytical approach to the coupled-perturbed Kohn-Sham (CPKS) equations in deMon2k. The calculations are reported for VWN and BP86 exchange-correlation functionals using Sadlej and TZVP-FIP1 basis sets which have been previously optimized for polarizability calculations. All-electron calculations were performed for the optimizations at the VWN/DZVP/A2 and PW86/DZVP/A2 levels. Comparisons are made with Hartree-Fock (HF) and MP2 benchmark calculations.

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