About: Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study     Goto   Sponge   NotDistinct   Permalink

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  • Three- and four-body nonadditivities in the uracil tetramer (in DNA-like geometry) and the GC step (in crystal geometry) were investigated at various levels of the wave-function theory: HF, MP2, MP3, L-CCD, CCSD and the CCSD(T). The HF and MP2 level do no provide reliable values for many-body terms due to improper description of monomer properties and dispersion energy nonadditivity. Benchmark CCSD(T) values are well reproduced on much cheaper MP3 and L-CCD levels. Inclusion of three-body terms is necessary for determination of optimal geometry parameters.
  • Three- and four-body nonadditivities in the uracil tetramer (in DNA-like geometry) and the GC step (in crystal geometry) were investigated at various levels of the wave-function theory: HF, MP2, MP3, L-CCD, CCSD and the CCSD(T). The HF and MP2 level do no provide reliable values for many-body terms due to improper description of monomer properties and dispersion energy nonadditivity. Benchmark CCSD(T) values are well reproduced on much cheaper MP3 and L-CCD levels. Inclusion of three-body terms is necessary for determination of optimal geometry parameters. (en)
Title
  • Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study
  • Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study (en)
skos:prefLabel
  • Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study
  • Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study (en)
skos:notation
  • RIV/61388963:_____/10:00342591!RIV11-MSM-61388963
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • 6
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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http://linked.open...dnocenehoVysledku
  • 292831
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/10:00342591
http://linked.open...riv/jazykVysledku
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  • DNA; dispersion energy; nonadditivity; CCSD(T) (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV
  • [2FE0EB6B443C]
http://linked.open...i/riv/nazevZdroje
  • Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 12
http://linked.open...iv/tvurceVysledku
  • Hobza, Pavel
  • Neogrady, P.
  • Pitoňák, Michal
http://linked.open...ain/vavai/riv/wos
  • 000274072900017
http://linked.open...n/vavai/riv/zamer
issn
  • 1463-9076
number of pages
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