Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9578035 | Chemical Physics Letters | 2005 | 10 Pages |
Abstract
The frequency-dependent first dipole hyperpolarizabilities and their geometric derivatives have been calculated for HF, HCl, CO and LiF, using the quadratic response coupled cluster singles and doubles (CCSD) method and quadratic response density functional theory. Results obtained by means of different functionals have been compared with CCSD numbers, and, whenever possible, with experiment. Additionally, convergence of hyperpolarizabilities and their geometric derivatives in a hierarchy of correlation-consistent basis sets has been studied.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Magdalena Pecul,