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How accurate is the CASPT2 method?

Azizi, Zahra LU ; Roos, Björn LU and Veryazov, Valera LU (2006) In Physical Chemistry Chemical Physics 8(23). p.2727-2732
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.
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author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Chemistry Chemical Physics
volume
8
issue
23
pages
2727 - 2732
publisher
Royal Society of Chemistry
external identifiers
  • wos:000238130000009
  • pmid:16763705
  • scopus:33745071793
ISSN
1463-9084
DOI
10.1039/b603046g
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
3e10aaf4-60f2-4c2c-b160-ec2bc0aa2465 (old id 406728)
date added to LUP
2016-04-01 16:12:23
date last changed
2021-02-17 03:51:36
@article{3e10aaf4-60f2-4c2c-b160-ec2bc0aa2465,
  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.},
  author       = {Azizi, Zahra and Roos, Björn and Veryazov, Valera},
  issn         = {1463-9084},
  language     = {eng},
  number       = {23},
  pages        = {2727--2732},
  publisher    = {Royal Society of Chemistry},
  series       = {Physical Chemistry Chemical Physics},
  title        = {How accurate is the CASPT2 method?},
  url          = {http://dx.doi.org/10.1039/b603046g},
  doi          = {10.1039/b603046g},
  volume       = {8},
  year         = {2006},
}