Excitation energies for transition metal atoms - A comparison between coupled cluster methods and second-order perturbation theory
(2005) In Advances in Quantum Chemistry 48. p.421-433- Abstract
- Coupled cluster methods are compared to multiconfigurational second-order perturbation theory in a study of the high spin d(x)s(2) -> d(x+1)s(1) excitations in first, second, and third row transition metals. Large basis sets of the atomic natural orbital type are used. Scalar relativistic effects are included using the Douglas-Kroll-Hess Hamiltonian. The effect of spin-orbit coupling is demonstrated for third row atoms. The results show that the two methods give results of the same accuracy, with the exception of first row atoms with less than five 3d-electrons. The CASPT2 method here overestimates the effect of 3p correlation with about 0.1 eV.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/152711
- author
- Raab, Juraj LU and Roos, Björn LU
- organization
- publishing date
- 2005
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Advances in Quantum Chemistry
- volume
- 48
- pages
- 421 - 433
- publisher
- Elsevier
- external identifiers
-
- wos:000231014500022
- scopus:33645885633
- ISSN
- 0065-3276
- DOI
- 10.1016/S0065-3276(05)48022-3
- 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
- 35969626-aeea-4390-b336-bf068d255a71 (old id 152711)
- date added to LUP
- 2016-04-01 15:36:20
- date last changed
- 2023-01-20 01:41:54
@article{35969626-aeea-4390-b336-bf068d255a71, abstract = {{Coupled cluster methods are compared to multiconfigurational second-order perturbation theory in a study of the high spin d(x)s(2) -> d(x+1)s(1) excitations in first, second, and third row transition metals. Large basis sets of the atomic natural orbital type are used. Scalar relativistic effects are included using the Douglas-Kroll-Hess Hamiltonian. The effect of spin-orbit coupling is demonstrated for third row atoms. The results show that the two methods give results of the same accuracy, with the exception of first row atoms with less than five 3d-electrons. The CASPT2 method here overestimates the effect of 3p correlation with about 0.1 eV.}}, author = {{Raab, Juraj and Roos, Björn}}, issn = {{0065-3276}}, language = {{eng}}, pages = {{421--433}}, publisher = {{Elsevier}}, series = {{Advances in Quantum Chemistry}}, title = {{Excitation energies for transition metal atoms - A comparison between coupled cluster methods and second-order perturbation theory}}, url = {{http://dx.doi.org/10.1016/S0065-3276(05)48022-3}}, doi = {{10.1016/S0065-3276(05)48022-3}}, volume = {{48}}, year = {{2005}}, }