期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 3, 期 3, 页码 716-727出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct6003627
关键词
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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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