TY - JOUR
T1 - Molecular electric polarizabilities. CI and explicitly correlated electric-field-variant functions. Calculation of the polarizability of H2
AU - Szalewicz, Krzysztof
AU - Adamowicz, Ludwik
AU - Sadlej, Andrzej J.
N1 - Funding Information:
* Thk uork HZ part& supported by the Institute of Low Temperatures and Structure Research of the Polish Academy of Sciences u%in the Froject MR-L9-
PY - 1979/3/1
Y1 - 1979/3/1
N2 - The concept of the so-called electric-field-variant (EFV) functions (functions with explicit dependence on the external electric field strength) is applied within the CI method. A similar treatment of the electric-field perturbation is also proposed for gaussian geminals. Both methods are illustrated by calculation of the static electric dipole polarizability of H2. With variation of a single parameter, which enters both the perturbed function and the second-order perturbed energy, accurate polarizability values can be obtained without any explicit extension of the set of functions employed for the unperturbed system.
AB - The concept of the so-called electric-field-variant (EFV) functions (functions with explicit dependence on the external electric field strength) is applied within the CI method. A similar treatment of the electric-field perturbation is also proposed for gaussian geminals. Both methods are illustrated by calculation of the static electric dipole polarizability of H2. With variation of a single parameter, which enters both the perturbed function and the second-order perturbed energy, accurate polarizability values can be obtained without any explicit extension of the set of functions employed for the unperturbed system.
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U2 - 10.1016/0009-2614(79)87170-5
DO - 10.1016/0009-2614(79)87170-5
M3 - Article
AN - SCOPUS:0344626066
SN - 0009-2614
VL - 61
SP - 548
EP - 552
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3
ER -