Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 9, 2006
Previous Article Next Article

Accurate Coulomb-fitting basis sets for H to Rn

Author affiliations

Abstract

A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented. For each element only one auxiliary basis set is needed to approximate Coulomb energies in conjunction with orbital basis sets of split valence, triple zeta valence and quadruple zeta valence quality with errors of typically below ca. 0.15 kJ mol−1 per atom; this was demonstrated in conjunction with the recently developed orbital basis sets of types def2-SV(P), def2-TZVP and def2-QZVPP for a large set of small molecules representing (nearly) each element in all of its common oxidation states. These auxiliary bases are slightly more than three times larger than orbital bases of split valence quality. Compared to non-approximated treatments, computation times for the Coulomb part are reduced by a factor of ca. 8 for def2-SV(P) orbital bases, ca. 25 for def2-TZVP and ca. 100 for def2-QZVPP orbital bases.

Graphical abstract: Accurate Coulomb-fitting basis sets for H to Rn

Back to tab navigation

Supplementary files

Article information


Submitted
03 Nov 2005
Accepted
15 Dec 2005
First published
03 Jan 2006

Phys. Chem. Chem. Phys., 2006,8, 1057-1065
Article type
Paper

Accurate Coulomb-fitting basis sets for H to Rn

F. Weigend, Phys. Chem. Chem. Phys., 2006, 8, 1057
DOI: 10.1039/B515623H

Social activity

Search articles by author

Spotlight

Advertisements