Aarhus University Seal / Aarhus Universitets segl

Frank Jensen

Polarization consistent basis sets. V. The elements Si-Cl

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Polarization consistent basis sets which is optimized for density function calculations were proposed for the elements Si-Cl. It was observed that the optimum polarization exponents depend on the molecular environment. The optimum exponent increased roughly by a factor of 0.05 between each element along the series Si, P, S, Cl. It was shown that the diffuse polarization exponents were generated from the diffuse p-functions.
Original languageEnglish
JournalJournal of Chemical Physics
Volume121
Issue8
Pages (from-to)3463-3470
Number of pages8
ISSN0021-9606
DOIs
Publication statusPublished - 2004
Externally publishedYes

See relations at Aarhus University Citationformats

ID: 55280920