About: Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the %22Gold Standard,%22 CCSD(T) at the Complete Basis Set Limit?

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About: Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the %22Gold Standard,%22 CCSD(T) at the Complete Basis Set Limit? Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We have quantified the effects of approximations usually made even in accurate CCSD(T)/CBS calculations of noncovalent interactions, often considered as the %22gold standard%22 of computational chemistry. We have investigated the effect of excitation series truncation, frozen core approximation, and relativistic effects in a set of 24 model complexes. The final CCSID(T) results at the complete basis set limit with corrections to these approximations are the most accurate estimate of the true interaction energies in noncovalent complexes available. The average error due to these approximations was found to be about 1.5% of the interaction energy. We have quantified the effects of approximations usually made even in accurate CCSD(T)/CBS calculations of noncovalent interactions, often considered as the %22gold standard%22 of computational chemistry. We have investigated the effect of excitation series truncation, frozen core approximation, and relativistic effects in a set of 24 model complexes. The final CCSID(T) results at the complete basis set limit with corrections to these approximations are the most accurate estimate of the true interaction energies in noncovalent complexes available. The average error due to these approximations was found to be about 1.5% of the interaction energy. (en)
Title	Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the %22Gold Standard,%22 CCSD(T) at the Complete Basis Set Limit? Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the %22Gold Standard,%22 CCSD(T) at the Complete Basis Set Limit? (en)
skos:prefLabel	Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the %22Gold Standard,%22 CCSD(T) at the Complete Basis Set Limit? Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the %22Gold Standard,%22 CCSD(T) at the Complete Basis Set Limit? (en)
skos:notation	RIV/61388963:_____/13:00394196!RIV14-GA0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(ED2.1.00/03.0058), P(GBP208/12/G016)
http://linked.open...iv/cisloPeriodika	5
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Řezáč, Jan 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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	68485
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00394196
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	benchmark interaction energies; database; pairs; S66 (en)
http://linked.open.../riv/klicoveSlovo	S66 benchmark interaction energies database pairs
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[B617DE56D26C]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Theory and Computation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (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	2013
http://linked.open...v/svazekPeriodika	9
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Řezáč, Jan
http://linked.open...ain/vavai/riv/wos	000319184800001
issn	1549-9618
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/ct400057w

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