Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations.
Identifieur interne : 001688 ( PubMed/Checkpoint ); précédent : 001687; suivant : 001689Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations.
Auteurs : Joachim Friedrich [Allemagne] ; Haoyu Yu [Allemagne] ; Hannah R. Leverentz [Allemagne] ; Peng Bai [Allemagne] ; J Ilja Siepmann [Allemagne] ; Donald G. Truhlar [Allemagne]Source :
- The journal of physical chemistry letters [ 1948-7185 ] ; 2014.
Abstract
It is important to test methods for simulating water, but small water clusters for which benchmarks are available are not very representative of the bulk. Here we present benchmark calculations, in particular CCSD(T) calculations at the complete basis set limit, for water 26-mers drawn from Monte Carlo simulations of bulk water. These clusters are large enough that each water molecule participates in 2.5 hydrogen bonds on average. The electrostatically embedded three-body approximation with CCSD(T) embedded dimers and trimers reproduces the relative binding energies of eight clusters with a mean unsigned error (MUE, kcal per mole of water molecules) of only 0.009 and 0.015 kcal for relative and absolute binding energies, respectively. Using only embedded dimers (electrostatically embedded pairwise approximation) raises these MUEs to 0.038 and 0.070 kcal, and computing the energies with the M11 exchange-correlation functional, which is very economical, yields errors of only 0.029 and 0.042 kcal.
DOI: 10.1021/jz500079e
PubMed: 26270834
Affiliations:
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Leverentz</name><affiliation wicri:level="1"><nlm:affiliation>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany.</nlm:affiliation><country xml:lang="fr">Allemagne</country><wicri:regionArea>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz</wicri:regionArea><wicri:noRegion>09111 Chemnitz</wicri:noRegion><wicri:noRegion>09111 Chemnitz</wicri:noRegion><wicri:noRegion>09111 Chemnitz</wicri:noRegion></affiliation></author><author><name sortKey="Bai, Peng" sort="Bai, Peng" uniqKey="Bai P" first="Peng" last="Bai">Peng Bai</name><affiliation wicri:level="1"><nlm:affiliation>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany.</nlm:affiliation><country xml:lang="fr">Allemagne</country><wicri:regionArea>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz</wicri:regionArea><wicri:noRegion>09111 Chemnitz</wicri:noRegion><wicri:noRegion>09111 Chemnitz</wicri:noRegion><wicri:noRegion>09111 Chemnitz</wicri:noRegion></affiliation></author><author><name sortKey="Siepmann, J Ilja" sort="Siepmann, J Ilja" uniqKey="Siepmann J" first="J Ilja" last="Siepmann">J Ilja Siepmann</name><affiliation wicri:level="1"><nlm:affiliation>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany.</nlm:affiliation><country xml:lang="fr">Allemagne</country><wicri:regionArea>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz</wicri:regionArea><wicri:noRegion>09111 Chemnitz</wicri:noRegion><wicri:noRegion>09111 Chemnitz</wicri:noRegion><wicri:noRegion>09111 Chemnitz</wicri:noRegion></affiliation></author><author><name sortKey="Truhlar, Donald G" sort="Truhlar, Donald G" uniqKey="Truhlar D" first="Donald G" last="Truhlar">Donald G. Truhlar</name><affiliation wicri:level="1"><nlm:affiliation>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany.</nlm:affiliation><country xml:lang="fr">Allemagne</country><wicri:regionArea>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz</wicri:regionArea><wicri:noRegion>09111 Chemnitz</wicri:noRegion><wicri:noRegion>09111 Chemnitz</wicri:noRegion><wicri:noRegion>09111 Chemnitz</wicri:noRegion></affiliation></author></analytic><series><title level="j">The journal of physical chemistry letters</title><idno type="eISSN">1948-7185</idno><imprint><date when="2014" type="published">2014</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">It is important to test methods for simulating water, but small water clusters for which benchmarks are available are not very representative of the bulk. Here we present benchmark calculations, in particular CCSD(T) calculations at the complete basis set limit, for water 26-mers drawn from Monte Carlo simulations of bulk water. These clusters are large enough that each water molecule participates in 2.5 hydrogen bonds on average. The electrostatically embedded three-body approximation with CCSD(T) embedded dimers and trimers reproduces the relative binding energies of eight clusters with a mean unsigned error (MUE, kcal per mole of water molecules) of only 0.009 and 0.015 kcal for relative and absolute binding energies, respectively. Using only embedded dimers (electrostatically embedded pairwise approximation) raises these MUEs to 0.038 and 0.070 kcal, and computing the energies with the M11 exchange-correlation functional, which is very economical, yields errors of only 0.029 and 0.042 kcal. </div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">26270834</PMID><DateCompleted><Year>2015</Year><Month>08</Month><Day>19</Day></DateCompleted><DateRevised><Year>2015</Year><Month>08</Month><Day>14</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Electronic">1948-7185</ISSN><JournalIssue CitedMedium="Internet"><Volume>5</Volume><Issue>4</Issue><PubDate><Year>2014</Year><Month>Feb</Month><Day>20</Day></PubDate></JournalIssue><Title>The journal of physical chemistry letters</Title><ISOAbbreviation>J Phys Chem Lett</ISOAbbreviation></Journal><ArticleTitle>Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations.</ArticleTitle><Pagination><MedlinePgn>666-70</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1021/jz500079e</ELocationID><Abstract><AbstractText>It is important to test methods for simulating water, but small water clusters for which benchmarks are available are not very representative of the bulk. Here we present benchmark calculations, in particular CCSD(T) calculations at the complete basis set limit, for water 26-mers drawn from Monte Carlo simulations of bulk water. These clusters are large enough that each water molecule participates in 2.5 hydrogen bonds on average. The electrostatically embedded three-body approximation with CCSD(T) embedded dimers and trimers reproduces the relative binding energies of eight clusters with a mean unsigned error (MUE, kcal per mole of water molecules) of only 0.009 and 0.015 kcal for relative and absolute binding energies, respectively. Using only embedded dimers (electrostatically embedded pairwise approximation) raises these MUEs to 0.038 and 0.070 kcal, and computing the energies with the M11 exchange-correlation functional, which is very economical, yields errors of only 0.029 and 0.042 kcal. </AbstractText></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Friedrich</LastName><ForeName>Joachim</ForeName><Initials>J</Initials><AffiliationInfo><Affiliation>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Yu</LastName><ForeName>Haoyu</ForeName><Initials>H</Initials><AffiliationInfo><Affiliation>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Leverentz</LastName><ForeName>Hannah R</ForeName><Initials>HR</Initials><AffiliationInfo><Affiliation>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Bai</LastName><ForeName>Peng</ForeName><Initials>P</Initials><AffiliationInfo><Affiliation>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Siepmann</LastName><ForeName>J Ilja</ForeName><Initials>JI</Initials><AffiliationInfo><Affiliation>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Truhlar</LastName><ForeName>Donald G</ForeName><Initials>DG</Initials><AffiliationInfo><Affiliation>Institute for Chemistry, Chemnitz University of Technology, Straße der Nationen 62, 09111 Chemnitz, Germany.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455-0431, United States.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2014</Year><Month>02</Month><Day>03</Day></ArticleDate></Article><MedlineJournalInfo><Country>United States</Country><MedlineTA>J Phys Chem Lett</MedlineTA><NlmUniqueID>101526034</NlmUniqueID><ISSNLinking>1948-7185</ISSNLinking></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">CCSD(T)</Keyword><Keyword MajorTopicYN="N">correlation energy</Keyword><Keyword MajorTopicYN="N">density functional theory</Keyword><Keyword MajorTopicYN="N">explicitly correlated</Keyword><Keyword MajorTopicYN="N">fragment-based electronic structure methods</Keyword><Keyword MajorTopicYN="N">many-body expansion</Keyword><Keyword MajorTopicYN="N">overlapping fragments</Keyword></KeywordList></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="entrez"><Year>2015</Year><Month>8</Month><Day>14</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2014</Year><Month>2</Month><Day>20</Day><Hour>0</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2014</Year><Month>2</Month><Day>20</Day><Hour>0</Hour><Minute>1</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">26270834</ArticleId><ArticleId IdType="doi">10.1021/jz500079e</ArticleId></ArticleIdList></PubmedData></pubmed><affiliations><list><country><li>Allemagne</li></country></list><tree><country name="Allemagne"><noRegion><name sortKey="Friedrich, Joachim" sort="Friedrich, Joachim" uniqKey="Friedrich J" first="Joachim" last="Friedrich">Joachim Friedrich</name></noRegion><name sortKey="Bai, Peng" sort="Bai, Peng" uniqKey="Bai P" first="Peng" last="Bai">Peng Bai</name><name sortKey="Leverentz, Hannah R" sort="Leverentz, Hannah R" uniqKey="Leverentz H" first="Hannah R" last="Leverentz">Hannah R. Leverentz</name><name sortKey="Siepmann, J Ilja" sort="Siepmann, J Ilja" uniqKey="Siepmann J" first="J Ilja" last="Siepmann">J Ilja Siepmann</name><name sortKey="Truhlar, Donald G" sort="Truhlar, Donald G" uniqKey="Truhlar D" first="Donald G" last="Truhlar">Donald G. Truhlar</name><name sortKey="Yu, Haoyu" sort="Yu, Haoyu" uniqKey="Yu H" first="Haoyu" last="Yu">Haoyu Yu</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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