| Literature DB >> 16763705 |
Zahra Azizi1, Björn O Roos, Valera Veryazov.
Abstract
This paper is a reply to a recent paper on the isomers of trisulfur oxides (Chem. Commun., 2005, 3712) where the accuracy of the CASPT2 method is called in question. We illustrate that their results are due to an inadequate choice of active orbitals. Some results for related O and S containing molecules are also presented to strengthen the argumentation. It is concluded that the CASPT2 method is accurate to at least 0.1 eV (2 kcal mol(-1)) for this type of systems.Entities:
Mesh:
Substances:
Year: 2006 PMID: 16763705 DOI: 10.1039/b603046g
Source DB: PubMed Journal: Phys Chem Chem Phys ISSN: 1463-9076 Impact factor: 3.676