A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
2005 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 103, no 2-3, 439-450 p.Article in journal (Refereed) Published
The frequency-dependent polarizabilities and hyperpolarizabilities of HF, CO, H2O and para-nitroaniline calculated by density-functional theory are compared with accurate coupled-cluster results. Whereas the local-density approximation and the generalized gradient approximation (BLYP) perform very similarly and overestimate polarizabilities and, in particular, the hyperpolarizabilities, hybrid density-functional theory (B3LYP) performs better and produces results similar to those obtained by coupled-cluster singles-and-doubles theory. Comparisons are also made for singlet excitation energies, calculated using linear response theory.
Place, publisher, year, edition, pages
2005. Vol. 103, no 2-3, 439-450 p.
para-nitroaniline, small molecules, local-density, doubles model, hartree-fock, 2nd-order, approximation, dispersion, energies, exchange
IdentifiersURN: urn:nbn:se:kth:diva-14458DOI: 10.1080/00268970412331319254ISI: 000226264200028ScopusID: 2-s2.0-27144484826OAI: oai:DiVA.org:kth-14458DiVA: diva2:332499
QC 201005252010-08-052010-08-052011-07-13Bibliographically approved