ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Elements of the frequency-dependent polarizability tensor are obtained from the quadratic response function (QRF). This is accomplished from equations of motion (EOM) which relate QRFS and the linear response function (LRF). The response functions are evaluated within the random-phase approximation (RPA), where the EOM are exact in a complete basis. Hence, the agreement between LRF and QRF polarizability provides a criterion for basis set selection when calculating second- as well as third-order properties. Numerical examples are provided for the static and dynamic polarizability of H2O. © 1992 John Wiley & Sons, Inc.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560440844
