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How to Select Active Space for Multiconfigurational Quantum Chemistry?

Veryazov, Valera LU ; Malmqvist, Per-Åke LU and Roos, Björn LU (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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author
organization
publishing date
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
external identifiers
  • wos:000295110300015
  • scopus:79961006504
ISSN
0020-7608
DOI
10.1002/qua.23068
language
English
LU publication?
yes
id
32e09c98-03b8-4cad-816e-14736c6dc258 (old id 2179883)
date added to LUP
2011-10-25 10:57:13
date last changed
2017-11-19 03:20:02
@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},
  keyword      = {ab initio quantum chemistry,multiconfigurational methods,RASSCF,RASPT2,active orbitals},
  language     = {eng},
  number       = {13},
  pages        = {3329--3338},
  publisher    = {John Wiley & Sons},
  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},
  volume       = {111},
  year         = {2011},
}