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Basis set limit CCSD(T) harmonic vibrational frequencies
- 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