Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)
(2008) In Journal of Chemical Theory and Computation 4(5). p.694-702- Abstract
- The electronic structure and low-lying electronic states of a Co-III(diiminato)(NPh) complex have been studied using mulficonfigurational wave function theory (CASSCF/CASPT2) The results have been compared to those obtained with density functional theory. The best agreement with ab initio results is obtained with a modified B3LYP functional containing a reduced amount (15%) of Hartree-Fock exchange. A relativistic basis set with 869 functions has been employed in the most extensive ab initio calculations, where a Cholesky decomposition technique was used to overcome problems arising from the large size of the two-electron integral matrix. It is shown that this approximation reproduces results obtained with the full integral set to a high... (More)
- The electronic structure and low-lying electronic states of a Co-III(diiminato)(NPh) complex have been studied using mulficonfigurational wave function theory (CASSCF/CASPT2) The results have been compared to those obtained with density functional theory. The best agreement with ab initio results is obtained with a modified B3LYP functional containing a reduced amount (15%) of Hartree-Fock exchange. A relativistic basis set with 869 functions has been employed in the most extensive ab initio calculations, where a Cholesky decomposition technique was used to overcome problems arising from the large size of the two-electron integral matrix. It is shown that this approximation reproduces results obtained with the full integral set to a high accuracy, thus opening the possibility to use this approach to perform multiconfigurational wave-function-based quantum chemistry on much larger systems relative to what has been possible until now. (Less)
Please use this url to cite or link to this publication:
http://lup.lub.lu.se/record/1203690
- author
- Aquilante, Francesco LU ; Malmqvist, Per-Åke LU ; Pedersen, Thomas LU ; Ghosh, Abhik and Roos, Björn LU
- organization
- publishing date
- 2008
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Theory and Computation
- volume
- 4
- issue
- 5
- pages
- 694 - 702
- publisher
- The American Chemical Society
- external identifiers
-
- wos:000255802700003
- scopus:47349098168
- ISSN
- 1549-9618
- DOI
- 10.1021/ct700263h
- language
- English
- LU publication?
- yes
- id
- f52730a1-f710-4e44-87e0-afcddd030ef5 (old id 1203690)
- date added to LUP
- 2008-09-17 10:35:05
- date last changed
- 2019-01-27 03:48:01
@article{f52730a1-f710-4e44-87e0-afcddd030ef5, abstract = {The electronic structure and low-lying electronic states of a Co-III(diiminato)(NPh) complex have been studied using mulficonfigurational wave function theory (CASSCF/CASPT2) The results have been compared to those obtained with density functional theory. The best agreement with ab initio results is obtained with a modified B3LYP functional containing a reduced amount (15%) of Hartree-Fock exchange. A relativistic basis set with 869 functions has been employed in the most extensive ab initio calculations, where a Cholesky decomposition technique was used to overcome problems arising from the large size of the two-electron integral matrix. It is shown that this approximation reproduces results obtained with the full integral set to a high accuracy, thus opening the possibility to use this approach to perform multiconfigurational wave-function-based quantum chemistry on much larger systems relative to what has been possible until now.}, author = {Aquilante, Francesco and Malmqvist, Per-Åke and Pedersen, Thomas and Ghosh, Abhik and Roos, Björn}, issn = {1549-9618}, language = {eng}, number = {5}, pages = {694--702}, publisher = {The American Chemical Society}, series = {Journal of Chemical Theory and Computation}, title = {Cholesky decomposition-based multiconfiguration second-order perturbation theory (CD-CASPT2): Application to the spin-state energetics of Co-III(diiminato)(NPh)}, url = {http://dx.doi.org/10.1021/ct700263h}, volume = {4}, year = {2008}, }