Journal article
Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements
Molecular physics, Vol.109(22), pp.2607-2623
11/20/2011
Handle:
https://hdl.handle.net/2376/100522
Abstract
A benchmark of explicitly correlated CCSD(T)-F12 methods for the dimers Ga
2
, As
2
, Br
2
and diatomic molecules AsN, BrO, HBr, GaF, GaCl, GaBr, AsF, AsCl, BrF, and BrCl is presented. Equilibrium distances, harmonic vibrational frequencies, and dissociation energies are compared with extensive conventional CCSD(T) calculations using a variety of orbital basis sets and different ansätze for the explicitly correlated wavefunctions. Correlation of the 3d electrons has a strong effect, in particular on the equilibrium distances, and it is shown that this can be recovered very efficiently by the explicit correlation treatment. It is found that CCSD(T)-F12 calculations with new F12-specific cc-pVnZ-F12 basis sets give comparable accuracy to standard CCSD(T) calculations with very much larger aug-cc-pwCV(n+2)Z basis sets. The effects of higher order valence electron correlation (up to CCSDTQP) are also investigated in conventional calculations and are found to be significant in some cases.
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Details
- Title
- Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements
- Creators
- Kirk A Peterson - Department of Chemistry , Washington State UniversityChristine Krause - Institut für Theoretische Chemie, Universität StuttgartHermann Stoll - Institut für Theoretische Chemie, Universität StuttgartJ. Grant Hill - Department of Chemistry , Washington State UniversityHans-Joachim Werner - Institut für Theoretische Chemie, Universität Stuttgart
- Publication Details
- Molecular physics, Vol.109(22), pp.2607-2623
- Academic Unit
- Chemistry, Department of
- Publisher
- Taylor & Francis Group
- Identifiers
- 99900546536401842
- Language
- English
- Resource Type
- Journal article