About: MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets

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About: MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	In this article we present binding energy results for a scaled MP2.5 method along with several basis sets. The accuracy of the methods tested here is determined by comparison to reference data in the newly developed S66 data set of interaction energies. It is found that scaling of the MP2.5 correction term results in strongly improved binding energies for small basis sets, such as 6-31G* and 6-311++G*. The scaling parameter for larger basis sets, such as aug-cc-pVDZ and aug-cc-pVTZ, approaches a value of 0.50, which corresponds to the original (unparametrized) MP2.5 method. It is found that the MP2.X method yields S66 RMS errors of approximately 0.15 kcal mol 1 for all basis sets. In addition to generally providing more accurate binding energies than MP2.5, MP2.X generally produces a more well-balanced description of noncovalent interactions, yielding better binding energies for dispersion-bound and mixed dispersionelectrostatic complexes. In this article we present binding energy results for a scaled MP2.5 method along with several basis sets. The accuracy of the methods tested here is determined by comparison to reference data in the newly developed S66 data set of interaction energies. It is found that scaling of the MP2.5 correction term results in strongly improved binding energies for small basis sets, such as 6-31G and 6-311++G**. The scaling parameter for larger basis sets, such as aug-cc-pVDZ and aug-cc-pVTZ, approaches a value of 0.50, which corresponds to the original (unparametrized) MP2.5 method. It is found that the MP2.X method yields S66 RMS errors of approximately 0.15 kcal mol 1 for all basis sets. In addition to generally providing more accurate binding energies than MP2.5, MP2.X generally produces a more well-balanced description of noncovalent interactions, yielding better binding energies for dispersion-bound and mixed dispersionelectrostatic complexes. (en)
Title	MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets (en)
skos:prefLabel	MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets (en)
skos:notation	RIV/61388963:_____/11:00370164!RIV12-AV0-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058), P(LC512), Z(AV0Z40550506), Z(MSM6198959216)
http://linked.open...iv/cisloPeriodika	47
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Řezáč, Jan Hobza, Pavel Riley, Kevin Eugene
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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	214128
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00370164
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Plesset perturbation-theory; stacking; pairs; spin (en)
http://linked.open.../riv/klicoveSlovo	Plesset perturbation-theory stacking pairs spin
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[055DC9E1FFB8]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Regional Centre of Advanced Technologies and Materials Center for biomolecules and complex molecular systems
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	13
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Riley, Kevin Eugene Řezáč, Jan
http://linked.open...ain/vavai/riv/wos	000297364300026
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Modulation of signalling and regulatory pathways in normal and cancer cells
issn	1463-9076
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c1cp22525a

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