About: The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes

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About: The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Here we test the performance of the newly developed MP2.5 and MP2.X methods in terms of their abilities to generate accurate binding energies for noncovalently bound complexes at points away from their minimum energy structures and in terms of the accuracy of their potential energy minima. The MP2.X method is a scaled version of MP2.5 that allows for the use of smaller basis sets for the most computationally demanding (MP3) term, significantly reducing its computational cost. MP2.5 and MP2.X binding energy errors are compared to those of the reference CCSD(T)/CBS method on the dissociation curves associated with the S66 dataset of noncovalent complexes (S66x8). It is found that both the MP2.5 and MP2.X methods produce binding energy errors, as well as potential energy minima, that are significantly more accurate than those of MP2 methods. Thus, these methods are appropriate choices when very high quality geometries of noncovalent complexes are required. Here we test the performance of the newly developed MP2.5 and MP2.X methods in terms of their abilities to generate accurate binding energies for noncovalently bound complexes at points away from their minimum energy structures and in terms of the accuracy of their potential energy minima. The MP2.X method is a scaled version of MP2.5 that allows for the use of smaller basis sets for the most computationally demanding (MP3) term, significantly reducing its computational cost. MP2.5 and MP2.X binding energy errors are compared to those of the reference CCSD(T)/CBS method on the dissociation curves associated with the S66 dataset of noncovalent complexes (S66x8). It is found that both the MP2.5 and MP2.X methods produce binding energy errors, as well as potential energy minima, that are significantly more accurate than those of MP2 methods. Thus, these methods are appropriate choices when very high quality geometries of noncovalent complexes are required. (en)
Title	The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes (en)
skos:prefLabel	The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes (en)
skos:notation	RIV/61989592:15310/12:33142591!RIV13-MSM-15310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058), P(GBP208/12/G016), Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	38
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Hobza, Pavel
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	158209
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/12:33142591
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	hydrogen; basis-sets; binding-energies; noncovalent interactions (en)
http://linked.open.../riv/klicoveSlovo	basis-sets hydrogen noncovalent interactions binding-energies
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[FFDCA7BEF7E5]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Controlling structure and function of biomolecules at the molecular scale: theory meets experiment Regional Centre of Advanced Technologies and Materials
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	14
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Riley, Kevin Eugene Řezáč, Jan
http://linked.open...ain/vavai/riv/wos	000308826000009
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1463-9076
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c2cp41874f
http://localhost/t...ganizacniJednotka	15310

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