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  • An ability of the EOM-CC method as implemented in NWChem quantum chemistry package to reliably characterize low-lying excited states of a series of triatomic molecules was evaluated. The single reference EOM-CCSD/aug-cc-pVTZ excitation energies and geometries yielded results close to those provided by demanding multireference MRSDCI/DZ+P calculations. Thus, this approach can be recommended
  • An ability of the EOM-CC method as implemented in NWChem quantum chemistry package to reliably characterize low-lying excited states of a series of triatomic molecules was evaluated. The single reference EOM-CCSD/aug-cc-pVTZ excitation energies and geometries yielded results close to those provided by demanding multireference MRSDCI/DZ+P calculations. Thus, this approach can be recommended (en)
  • An ability of the EOM-CC method as implemented in NWChem quantum chemistry package to reliably characterize low-lying excited states of a series of triatomic molecules was evaluated. The single reference EOM-CCSD/aug-cc-pVTZ excitation energies and geometries yielded results close to those provided by demanding multireference MRSDCI/DZ+P calculations. Thus, this approach can be recommended (cs)
Title
  • The Equation of Motion Coupled Cluster Studies of Low-Lying Electronic States of Triatomic Molecules
  • EOM-CC studie nízkoležících elektronických stavů tříatomových molekul (cs)
  • The Equation of Motion Coupled Cluster Studies of Low-Lying Electronic States of Triatomic Molecules (en)
skos:prefLabel
  • The Equation of Motion Coupled Cluster Studies of Low-Lying Electronic States of Triatomic Molecules
  • EOM-CC studie nízkoležících elektronických stavů tříatomových molekul (cs)
  • The Equation of Motion Coupled Cluster Studies of Low-Lying Electronic States of Triatomic Molecules (en)
skos:notation
  • RIV/00216305:26220/06:PU62905!RIV07-GA0-26220___
http://linked.open.../vavai/riv/strany
  • 238-238
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA102/06/1337)
http://linked.open...vai/riv/dodaniDat
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  • 474377
http://linked.open...ai/riv/idVysledku
  • RIV/00216305:26220/06:PU62905
http://linked.open...riv/jazykVysledku
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  • Excited electronic states, Equation of motion, Coupled clusters (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...ontrolniKodProRIV
  • [ED864610C9B5]
http://linked.open...v/mistoKonaniAkce
  • Praha
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  • Praha
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  • Book of Abstracts of the 19th International Conference on High Resolution Molecular Spectroscopy
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  • Živný, Oldřich
http://linked.open...vavai/riv/typAkce
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number of pages
http://purl.org/ne...btex#hasPublisher
  • ICT Press, VŠCHT Praha
https://schema.org/isbn
  • 80-7080-612-5
http://localhost/t...ganizacniJednotka
  • 26220
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