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Description
  • A computationally feasible DFT/CCSD(T) correction scheme is proposed for precise calculations (close to the CCSD(T) accuracy) of weakly interacting molecular clusters. This approach formally falls within the DFTD class of methods (empirically corrected DFT methods), however, there are several important differences between the DFT/CCSD(T) scheme proposed here and a standard DFTD approach: (i) it is parameter free, (ii) it does not use any damping functions, and (iii) the error of DFT is assumed to be anisotropic in general.
  • A computationally feasible DFT/CCSD(T) correction scheme is proposed for precise calculations (close to the CCSD(T) accuracy) of weakly interacting molecular clusters. This approach formally falls within the DFTD class of methods (empirically corrected DFT methods), however, there are several important differences between the DFT/CCSD(T) scheme proposed here and a standard DFTD approach: (i) it is parameter free, (ii) it does not use any damping functions, and (iii) the error of DFT is assumed to be anisotropic in general. (en)
  • DFT/CCSD(T) korekční schéma je navrženo pro přesný popis slabě vázaných molekulových klastrů. Tato metoda se od standardních DFTD přístupů odlišuje zejména těmito charakteristikami: neobsahuje žádný adjustovatelný parametr, nepoužívá empirické funkce a kombinační pravidla a chyba DFT je zde uvažována jako obecně anizotropní. (cs)
Title
  • A computationally feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems
  • A computationally feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems (en)
  • DFT/CCSD(T) korekční schéma pro popis slabě vázaných systémů (cs)
skos:prefLabel
  • A computationally feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems
  • A computationally feasible DFT/CCSD(T) correction scheme for the description of weakly interacting systems (en)
  • DFT/CCSD(T) korekční schéma pro popis slabě vázaných systémů (cs)
skos:notation
  • RIV/61388963:_____/08:00306382!RIV08-AV0-61388963
http://linked.open.../vavai/riv/strany
  • 1;11
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(GA203/06/0420), P(IAA400550613), P(LC512), Z(AV0Z40550506), Z(MSM0021620835)
http://linked.open...iv/cisloPeriodika
  • 1
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 354132
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/08:00306382
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • dispersion; DFT; molecular clusters (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [E49F4295BFB9]
http://linked.open...i/riv/nazevZdroje
  • The Open Chemical Physics Journal
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 1
http://linked.open...iv/tvurceVysledku
  • Bludský, Ota
  • Nachtigall, Petr
  • Rubeš, Miroslav
  • Soldán, P.
http://linked.open...n/vavai/riv/zamer
issn
  • 1874-4125
number of pages
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