About: Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory     Goto   Sponge   NotDistinct   Permalink

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Description
  • A new method is presented that improves the supermolecular second-order Møller-Plesset (MP2) method for dimer systems with strong dispersion interactions while preserving the generally good performance of MP2 for other types of intermolecular interactions, e.g., hydrogen-bonded systems. This is achieved by adding a correction term to the supermolecular MP2 energy that is determined using time-dependent density functional (TDDFT) response theory and that accounts for the error of the dispersion energy contained in the supermolecular MP2 method.
  • A new method is presented that improves the supermolecular second-order Møller-Plesset (MP2) method for dimer systems with strong dispersion interactions while preserving the generally good performance of MP2 for other types of intermolecular interactions, e.g., hydrogen-bonded systems. This is achieved by adding a correction term to the supermolecular MP2 energy that is determined using time-dependent density functional (TDDFT) response theory and that accounts for the error of the dispersion energy contained in the supermolecular MP2 method. (en)
Title
  • Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
  • Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory (en)
skos:prefLabel
  • Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
  • Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory (en)
skos:notation
  • RIV/61388963:_____/10:00342587!RIV11-MSM-61388963
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • P(LC512), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika
  • 1
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
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http://linked.open...dnocenehoVysledku
  • 245209
http://linked.open...ai/riv/idVysledku
  • RIV/61388963:_____/10:00342587
http://linked.open...riv/jazykVysledku
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  • dispersion energy; TDDFT; noncovalent interactions (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [B0E38D1FB574]
http://linked.open...i/riv/nazevZdroje
  • Journal of Chemical Theory and Computation
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
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http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 6
http://linked.open...iv/tvurceVysledku
  • Pitoňák, Michal
  • Hesselmann, A.
http://linked.open...ain/vavai/riv/wos
  • 000273405700017
http://linked.open...n/vavai/riv/zamer
issn
  • 1549-9618
number of pages
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