How to Select Active Space for Multiconfigurational Quantum Chemistry?
(2011) In International Journal of Quantum Chemistry 111(13). p.3329-3338- Abstract
- Bjorn Roos is one of the pioneers in the development and usage of multiconfigurational methods, in particular, the complete active space self-consistent field method and the perturbational complete active space perturbation theory through second order. To perform multiconfigurational calculations using these methods, a set of active orbitals must be selected, and the success of the methods depends on the choice of this set. This is not only sometimes easy but also sometimes difficult, especially for use of the more recent RASSCF and RASPT2 methods (which use a "restricted active space" rather than the complete one). Although an automated procedure for selecting the active orbitals would be a preferable solution, this does not seem feasible... (More)
- Bjorn Roos is one of the pioneers in the development and usage of multiconfigurational methods, in particular, the complete active space self-consistent field method and the perturbational complete active space perturbation theory through second order. To perform multiconfigurational calculations using these methods, a set of active orbitals must be selected, and the success of the methods depends on the choice of this set. This is not only sometimes easy but also sometimes difficult, especially for use of the more recent RASSCF and RASPT2 methods (which use a "restricted active space" rather than the complete one). Although an automated procedure for selecting the active orbitals would be a preferable solution, this does not seem feasible yet. An account of the problem is given, with examples and some approaches that usually work. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3329-3338, 2011 (Less)
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https://lup.lub.lu.se/record/2179883
- author
- Veryazov, Valera LU ; Malmqvist, Per-Åke LU and Roos, Björn LU
- organization
- publishing date
- 2011
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- ab initio quantum chemistry, multiconfigurational methods, RASSCF, RASPT2, active orbitals
- in
- International Journal of Quantum Chemistry
- volume
- 111
- issue
- 13
- pages
- 3329 - 3338
- publisher
- John Wiley & Sons Inc.
- external identifiers
-
- wos:000295110300015
- scopus:79961006504
- ISSN
- 0020-7608
- DOI
- 10.1002/qua.23068
- 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
- 32e09c98-03b8-4cad-816e-14736c6dc258 (old id 2179883)
- date added to LUP
- 2016-04-01 10:58:07
- date last changed
- 2023-01-10 04:47:20
@article{32e09c98-03b8-4cad-816e-14736c6dc258, abstract = {{Bjorn Roos is one of the pioneers in the development and usage of multiconfigurational methods, in particular, the complete active space self-consistent field method and the perturbational complete active space perturbation theory through second order. To perform multiconfigurational calculations using these methods, a set of active orbitals must be selected, and the success of the methods depends on the choice of this set. This is not only sometimes easy but also sometimes difficult, especially for use of the more recent RASSCF and RASPT2 methods (which use a "restricted active space" rather than the complete one). Although an automated procedure for selecting the active orbitals would be a preferable solution, this does not seem feasible yet. An account of the problem is given, with examples and some approaches that usually work. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3329-3338, 2011}}, author = {{Veryazov, Valera and Malmqvist, Per-Åke and Roos, Björn}}, issn = {{0020-7608}}, keywords = {{ab initio quantum chemistry; multiconfigurational methods; RASSCF; RASPT2; active orbitals}}, language = {{eng}}, number = {{13}}, pages = {{3329--3338}}, publisher = {{John Wiley & Sons Inc.}}, series = {{International Journal of Quantum Chemistry}}, title = {{How to Select Active Space for Multiconfigurational Quantum Chemistry?}}, url = {{http://dx.doi.org/10.1002/qua.23068}}, doi = {{10.1002/qua.23068}}, volume = {{111}}, year = {{2011}}, }