Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF

We have implemented a complete active space configuration interaction method (CASCI) based on floating occupation molecular orbitals (FOMOs) at the ab initio level. The performance of this FOMO-CASCI method was investigated for potential applications in photochemistry and photodynamics. We found tha...

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Published inThe Journal of chemical physics Vol. 132; no. 23; pp. 234102 - 234102-10
Main Authors Slavíček, Petr, Martínez, Todd J.
Format Journal Article
LanguageEnglish
Published United States American Institute of Physics 21.06.2010
Online AccessGet full text
ISSN0021-9606
1089-7690
1089-7690
DOI10.1063/1.3436501

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Abstract We have implemented a complete active space configuration interaction method (CASCI) based on floating occupation molecular orbitals (FOMOs) at the ab initio level. The performance of this FOMO-CASCI method was investigated for potential applications in photochemistry and photodynamics. We found that FOMO-CASCI often represents a good approximation to the state-averaged complete active space self-consistent field (SA-CASSCF) method. FOMO-CASCI is therefore an attractive alternative for use in ab initio photodynamics. The method is more efficient and more stable than SA-CASSCF. We also discuss some problematic cases for the FOMO-CASCI approach. Possible extensions of the FOMO-CASCI approach are discussed briefly.
AbstractList We have implemented a complete active space configuration interaction method (CASCI) based on floating occupation molecular orbitals (FOMOs) at the ab initio level. The performance of this FOMO-CASCI method was investigated for potential applications in photochemistry and photodynamics. We found that FOMO-CASCI often represents a good approximation to the state-averaged complete active space self-consistent field (SA-CASSCF) method. FOMO-CASCI is therefore an attractive alternative for use in ab initio photodynamics. The method is more efficient and more stable than SA-CASSCF. We also discuss some problematic cases for the FOMO-CASCI approach. Possible extensions of the FOMO-CASCI approach are discussed briefly.
We have implemented a complete active space configuration interaction method (CASCI) based on floating occupation molecular orbitals (FOMOs) at the ab initio level. The performance of this FOMO-CASCI method was investigated for potential applications in photochemistry and photodynamics. We found that FOMO-CASCI often represents a good approximation to the state-averaged complete active space self-consistent field (SA-CASSCF) method. FOMO-CASCI is therefore an attractive alternative for use in ab initio photodynamics. The method is more efficient and more stable than SA-CASSCF. We also discuss some problematic cases for the FOMO-CASCI approach. Possible extensions of the FOMO-CASCI approach are discussed briefly.
We have implemented a complete active space configuration interaction method (CASCI) based on floating occupation molecular orbitals (FOMOs) at the ab initio level. The performance of this FOMO-CASCI method was investigated for potential applications in photochemistry and photodynamics. We found that FOMO-CASCI often represents a good approximation to the state-averaged complete active space self-consistent field (SA-CASSCF) method. FOMO-CASCI is therefore an attractive alternative for use in ab initio photodynamics. The method is more efficient and more stable than SA-CASSCF. We also discuss some problematic cases for the FOMO-CASCI approach. Possible extensions of the FOMO-CASCI approach are discussed briefly.We have implemented a complete active space configuration interaction method (CASCI) based on floating occupation molecular orbitals (FOMOs) at the ab initio level. The performance of this FOMO-CASCI method was investigated for potential applications in photochemistry and photodynamics. We found that FOMO-CASCI often represents a good approximation to the state-averaged complete active space self-consistent field (SA-CASSCF) method. FOMO-CASCI is therefore an attractive alternative for use in ab initio photodynamics. The method is more efficient and more stable than SA-CASSCF. We also discuss some problematic cases for the FOMO-CASCI approach. Possible extensions of the FOMO-CASCI approach are discussed briefly.
Author Slavíček, Petr
Martínez, Todd J.
Author_xml – sequence: 1
  givenname: Petr
  surname: Slavíček
  fullname: Slavíček, Petr
  organization: Department of Physical Chemistry, Institute of Chemical Technology, Prague, Technická 5,166 28 Prague 6, Czech Republic and J. Heyrovský Institute of Physical Chemistry, v.v.i.,Academy of Sciences of the Czech Republic, Dolejškova 3, 182 23 Prague 8, Czech Republic
– sequence: 2
  givenname: Todd
  surname: Martínez
  middlename: J.
  fullname: Martínez, Todd J.
  email: todd.martinez@stanford.edu.
  organization: Department of Physical Chemistry, Institute of Chemical Technology, Prague, Technická 5,166 28 Prague 6, Czech Republic and J. Heyrovský Institute of Physical Chemistry, v.v.i.,Academy of Sciences of the Czech Republic, Dolejškova 3, 182 23 Prague 8, Czech Republic
BackLink https://www.ncbi.nlm.nih.gov/pubmed/20572684$$D View this record in MEDLINE/PubMed
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Snippet We have implemented a complete active space configuration interaction method (CASCI) based on floating occupation molecular orbitals (FOMOs) at the ab initio...
We have implemented a complete active space configuration interaction method (CASCI) based on floating occupation molecular orbitals (FOMOs) at the ab initio...
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Title Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF
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