Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 3, Issue 21, Pages 4661-4666Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b105433n
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Static polarizabilities, alpha, and static second hyperpolarizabilities, gamma, of the rare gas atoms, He-Rn, are investigated employing CCSD(T) calculations and large basis sets. For the lighter atoms, He-Kr, x-aug-cc-pVXZ basis sets were employed in order to test convergence (x = s-5; X=D-6). Further basis sets were employed for He in order to investigate basis set requirements. For the heavier species, effective core potentials (ECPs) are employed, together with a large, flexible valence space. alpha and gamma were obtained by fitting the energies to standard expressions.
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