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A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-9123-8174
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-1763-9383
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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
Abstract [en]

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.
Keyword [en]
para-nitroaniline, small molecules, local-density, doubles model, hartree-fock, 2nd-order, approximation, dispersion, energies, exchange
Identifiers
URN: urn:nbn:se:kth:diva-14458DOI: 10.1080/00268970412331319254ISI: 000226264200028Scopus ID: 2-s2.0-27144484826OAI: oai:DiVA.org:kth-14458DiVA: diva2:332499
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-07-13Bibliographically approved

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Vahtras, OlavÅgren, Hans

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