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Basis set limit CCSD(T) harmonic vibrational frequencies

Authors :
Tew, David P.
Klopper, Wim
Heckert, Miriam
Gauss, Jurgen
Source :
Journal of Physical Chemistry A. Nov 8, 2007, Vol. 111 Issue 44, 11242-11248
Publication Year :
2007

Abstract

The article describes the benchmark, near basis set limit fc-CCSD(T) equilibrium harmonic frequencies for a set of 12 closed-shell and five open-shell molecules, which is computed numerically by using the CCSD(T)-R12 method. The corrections due to core-valance correlation are used for assessing the accuracy of the benchmark data, along with corrections from scalar relativistic effects.

Details

Language :
English
ISSN :
10895639
Volume :
111
Issue :
44
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.173406643