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Description
  • A posteriori korekcie pre obmedzenu metódu konfiguračnej interakcie sú študované. Ilustračné príklady ich použitia sú tiež prezentované (cs)
  • A new a posteriori correction to the method of limited configuration interaction is described that attempts to restore a linear scaling with particle number. The corrections are based on an analysis of the limited configuration interaction method in terms of the Brillouin-Wigner perturbation theory using a Lippmann-Schwinger-like equation. The new correction procedure is general and, in this work, the application to the limited multireference configuration interaction approximation is considered in some detail. An illustrative application to the rigid rotation of the diimine molecule is presented and the results are compared with those obtained by employing Davidson-like corrections and the corresponding full configuration interaction energies. (C) 2002 Wiley Periodicals, Inc.
  • A new a posteriori correction to the method of limited configuration interaction is described that attempts to restore a linear scaling with particle number. The corrections are based on an analysis of the limited configuration interaction method in terms of the Brillouin-Wigner perturbation theory using a Lippmann-Schwinger-like equation. The new correction procedure is general and, in this work, the application to the limited multireference configuration interaction approximation is considered in some detail. An illustrative application to the rigid rotation of the diimine molecule is presented and the results are compared with those obtained by employing Davidson-like corrections and the corresponding full configuration interaction energies. (C) 2002 Wiley Periodicals, Inc. (en)
Title
  • A posteriori korekcie pre multireferenčnú metódu konfiguračnej interakcie študované na báze Brillouin-Wignerovej poruchovej analýze (cs)
  • A posteriori corrections to multireference limited configuration interaction based on a Brillouin-Wigner perturbative analysis
  • A posteriori corrections to multireference limited configuration interaction based on a Brillouin-Wigner perturbative analysis (en)
skos:prefLabel
  • A posteriori korekcie pre multireferenčnú metódu konfiguračnej interakcie študované na báze Brillouin-Wignerovej poruchovej analýze (cs)
  • A posteriori corrections to multireference limited configuration interaction based on a Brillouin-Wigner perturbative analysis
  • A posteriori corrections to multireference limited configuration interaction based on a Brillouin-Wigner perturbative analysis (en)
skos:notation
  • RIV/47813059:19240/02:#0001979!RIV09-MSM-19240___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • S
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 637160
http://linked.open...ai/riv/idVysledku
  • RIV/47813059:19240/02:#0001979
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • electron correlation, limited configuration interaction, multireference configuration interaction, Brillouin-Wigner perturbation theory, a posteriori corrections (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...ontrolniKodProRIV
  • [964817D5D3ED]
http://linked.open...v/mistoKonaniAkce
  • SOFIA, BULGARIA
http://linked.open...i/riv/mistoVydani
  • USA
http://linked.open...i/riv/nazevZdroje
  • INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...iv/tvurceVysledku
  • Hubač, Ivan
http://linked.open...vavai/riv/typAkce
http://linked.open...ain/vavai/riv/wos
  • 000177369200003
http://linked.open.../riv/zahajeniAkce
issn
  • 0020-7608
number of pages
http://purl.org/ne...btex#hasPublisher
  • JOHN WILEY & SONS INC, 111 RIVER ST, HOBOKEN, NJ 07030 USA
http://localhost/t...ganizacniJednotka
  • 19240
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