title: 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.
abstract: We report the static dipole polarizability and first-hyperpolarizability of the sodium atom clusters, Nan, 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.
authors.affiliation: 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.
authors.forename: K B
authors.initials: KB
authors.lastname: Sophy
authors.affiliation: 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.
authors.forename: Patrizia
authors.initials: P
authors.lastname: Calaminici
authors.affiliation: 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.
authors.forename: Sourav
authors.initials: S
authors.lastname: Pal