About: Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes     Goto   Sponge   NotDistinct   Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

AttributesValues
rdf:type
rdfs:seeAlso
Description
  • We evaluate the performance of the most widely used wave function, density functional theory, and semiempirical methods for the description of noncovalent interactions in a set of larger, mostly dispersion-stabilized noncovalent complexes (the L7 data set). The methods tested include MP2, MP3, SCS-MP2, SCS(MI)-MP2, MP2.5, MP2.X, MP2C, DFT-D, DFT-D3 (B3-LYP-D3, B-LYP-D3, TPSS-D3, PW6B95-D3, M06-2X-D3), and M06-2X, and semiempirical methods augmented with dispersion and hydrogen bonding corrections: SCC-DFTB-D, PM6-D, PM6-DH2, and PM6-3H4. The test complexes are the octadecane dimer, the guanine trimer, the circumcoronene center dot center dot center dot adenine dimer, the coronene dimer, the guanine-cytosine dimer, the circumcoronene center dot center dot center dot guanine-cytosine dimer, and an amyloid fragment trimer containing phenylalanine residues. The best performing method is MP2.5 with relative root-mean-square deviation (rRMSD) of 4%. It can thus be recommended as an alternative to the CCSD(T)/CBS (alternatively QCISD(T)/CBS) benchmark for molecular systems which exceed current computational capacity. The second best non-DFT method is MP2C with rRMSD of 8%. A method with the most favorable %22accuracy/cost%22 ratio belongs to the DFT family: BLYP-D3, with an rRMSD of 8%. Semiempirical methods deliver less accurate results (the rRMSD exceeds 2596). Nevertheless, their absolute errors are close to some much more expensive methods, such as M06-2X, MP2, or SCS(MI)-MP2, and thus their price/performance ratio is excellent.
  • We evaluate the performance of the most widely used wave function, density functional theory, and semiempirical methods for the description of noncovalent interactions in a set of larger, mostly dispersion-stabilized noncovalent complexes (the L7 data set). The methods tested include MP2, MP3, SCS-MP2, SCS(MI)-MP2, MP2.5, MP2.X, MP2C, DFT-D, DFT-D3 (B3-LYP-D3, B-LYP-D3, TPSS-D3, PW6B95-D3, M06-2X-D3), and M06-2X, and semiempirical methods augmented with dispersion and hydrogen bonding corrections: SCC-DFTB-D, PM6-D, PM6-DH2, and PM6-3H4. The test complexes are the octadecane dimer, the guanine trimer, the circumcoronene center dot center dot center dot adenine dimer, the coronene dimer, the guanine-cytosine dimer, the circumcoronene center dot center dot center dot guanine-cytosine dimer, and an amyloid fragment trimer containing phenylalanine residues. The best performing method is MP2.5 with relative root-mean-square deviation (rRMSD) of 4%. It can thus be recommended as an alternative to the CCSD(T)/CBS (alternatively QCISD(T)/CBS) benchmark for molecular systems which exceed current computational capacity. The second best non-DFT method is MP2C with rRMSD of 8%. A method with the most favorable %22accuracy/cost%22 ratio belongs to the DFT family: BLYP-D3, with an rRMSD of 8%. Semiempirical methods deliver less accurate results (the rRMSD exceeds 2596). Nevertheless, their absolute errors are close to some much more expensive methods, such as M06-2X, MP2, or SCS(MI)-MP2, and thus their price/performance ratio is excellent. (en)
Title
  • Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
  • Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes (en)
skos:prefLabel
  • Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
  • Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes (en)
skos:notation
  • RIV/00216208:11310/13:10191333!RIV14-GA0-11310___
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • I, P(ED2.1.00/03.0058), P(GBP208/12/G016)
http://linked.open...iv/cisloPeriodika
  • 8
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 59318
http://linked.open...ai/riv/idVysledku
  • RIV/00216208:11310/13:10191333
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • correlated molecular calculations; intermolecular interaction energies; density functional theory (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV
  • [A51BC05D6DEF]
http://linked.open...i/riv/nazevZdroje
  • Journal of Chemical Theory and Computation
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...vavai/riv/projekt
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 9
http://linked.open...iv/tvurceVysledku
  • Hobza, Pavel
  • Řezáč, Jan
  • Pitoňák, Michal
  • Janowski, Tomasz
  • Pulay, Peter
  • Sedlák, Róbert
http://linked.open...ain/vavai/riv/wos
  • 000323193500011
issn
  • 1549-9618
number of pages
http://bibframe.org/vocab/doi
  • 10.1021/ct400036b
http://localhost/t...ganizacniJednotka
  • 11310
Faceted Search & Find service v1.16.118 as of Jun 21 2024


Alternative Linked Data Documents: ODE     Content Formats:   [cxml] [csv]     RDF   [text] [turtle] [ld+json] [rdf+json] [rdf+xml]     ODATA   [atom+xml] [odata+json]     Microdata   [microdata+json] [html]    About   
This material is Open Knowledge   W3C Semantic Web Technology [RDF Data] Valid XHTML + RDFa
OpenLink Virtuoso version 07.20.3240 as of Jun 21 2024, on Linux (x86_64-pc-linux-gnu), Single-Server Edition (126 GB total memory, 46 GB memory in use)
Data on this page belongs to its respective rights holders.
Virtuoso Faceted Browser Copyright © 2009-2024 OpenLink Software