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Sternheimer shieldings and EFG polarizabilities: a density-functional theory study
KTH, Superseded Departments, Biotechnology.
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2003 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 372, no 04-mar, 377-385 p.Article in journal (Refereed) Published
Abstract [en]

The electric field gradient (EFG) at the nucleus, the generalized Sternheimer shielding constants, and the EFG hyperpolarizabilities of a set of reference molecules are computed using analytic density-functional (up to quadratic) response theory. At the three-parameter Becke-Lee-Yang-Parr (B3LYP) level, density functional theory (DFT) underestimates correlation effects compared with other approaches such as coupled-cluster and multiconfigurational self-consistent field. For the prediction of EFG properties of hydrogen nuclei and electron-rich atoms such as halides, DFT/ B3LYP provides results even less reliable than Hartree-Fock theory.

Place, publisher, year, edition, pages
2003. Vol. 372, no 04-mar, 377-385 p.
Keyword [en]
field-gradient polarizabilities, correlated molecular calculations, spin coupling-constants, ab-initio calculation, gaussian-basis sets, magnetic-properties, response functions, hydrogen, model, hcl
URN: urn:nbn:se:kth:diva-22459DOI: 10.1016/s0009-2614(03)00410-xISI: 000182568000013OAI: diva2:341157
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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Salek, PawelÅgren, HansVahtras, Olav
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