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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/406728
- author
- Azizi, Zahra
LU
; Roos, Björn
LU
and Veryazov, Valera
LU
- organization
- publishing date
- 2006
- 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
- 2023-02-14 17:07:35
@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}},
}