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Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties

J. Chem. Phys. 100, 2975 (1994); doi:10.1063/1.466439

Issue Date: 15 February 1994

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David E. Woon and Thom H. Dunning, Jr.
Molecular Science Research Center, Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352
An accurate description of the electrical properties of atoms and molecules is critical for quantitative predictions of the nonlinear properties of molecules and of long-range atomic and molecular interactions between both neutral and charged species. We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (alpha1), quadrupole (alpha2), and octopole (alpha3) polarizabilities and the hyperpolarizability (gamma) of the rare gas atoms He, Ne, and Ar. Several methods of correlation treatment were examined, including various orders of Moller–Plesset perturbation theory (MP2, MP3, MP4), coupled-cluster theory with and without perturbative treatment of triple excitations [CCSD, CCSD(T)], and singles and doubles configuration interaction (CISD). All of the basis sets considered here were constructed by adding even-tempered sets of diffuse functions to the correlation consistent basis sets of Dunning and co-workers. With multiply-augmented sets we find that the electrical properties of the rare gas atoms converge smoothly to values that are in excellent agreement with the available experimental data and/or previously computed results. As a further test of the basis sets presented here, the dipole polarizabilities of the F− and Cl− anions and of the HCl and N2 molecules are also reported. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 7 September 1993; accepted 8 November 1993
Permalink: http://link.aip.org/link/?JCPSA6/100/2975/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • 31.20.Sy
    Electronic structure of atoms and molecules: theory Specific calculations and results Density functional methods (local density approximation, local spin density approximation), X methods
  • 42.65.An
    Optics Nonlinear optics Optical susceptibility, hyperpolarizability
  • YEAR: 1994

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (47)
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