Correlated ab Initio Electronic Structure Calculations for Large Molecules

Correlated ab Initio Electronic Structure Calculations for Large Molecules

We discuss computational methods for carrying out correlated ab initio electronic structure calculations for large systems. The focus is on two types of methods:  density functional theory (DFT) and localized orbital methods such as local MP2 (LMP2) and a multireference version based upon a generali...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1999-04, Vol.103 (13), p.1913-1928
Hauptverfasser: Friesner, Richard A, Murphy, Robert B, Beachy, Michael D, Ringnalda, Murco N, Pollard, W. Thomas, Dunietz, Barry D, Cao, Yixiang
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 1928
container_issue 13
container_start_page 1913
container_title The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
container_volume 103
creator Friesner, Richard A
Murphy, Robert B
Beachy, Michael D
Ringnalda, Murco N
Pollard, W. Thomas
Dunietz, Barry D
Cao, Yixiang
description We discuss computational methods for carrying out correlated ab initio electronic structure calculations for large systems. The focus is on two types of methods:  density functional theory (DFT) and localized orbital methods such as local MP2 (LMP2) and a multireference version based upon a generalized valence bond reference wave function, GVB-LMP2. The computational performance of both approaches using pseudospectral numerical methods is documented, and calculated thermochemical and conformational energetics are compared to experimental data.
doi_str_mv 10.1021/jp9825157
format Article
fullrecord <record><control><sourceid>acs_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1021_jp9825157</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>b548935107</sourcerecordid><originalsourceid>FETCH-LOGICAL-a363t-d1b9b4c7728d01514fea3aeeb8f275d5a816456ce90e189af471b4838e8d4adc3</originalsourceid><addsrcrecordid>eNpt0L1OwzAUBWALgUQpDLyBFwaGgP_jjCgq0KqIVi2z5Tg3KCXEle1I8PYEFXViunf4dKRzELqm5I4SRu93-0IzSWV-giZUMpJJRuXp-BNdZFLx4hxdxLgjhFDOxAQtSh8CdDZBjW2F532bWo9nHbgUfN86vElhcGkIgEvbuWGUre8jbnzASxveAb_4EQ8dxEt01tguwtXfnaK3x9m2fM6Wr0_z8mGZWa54ympaFZVwec50TaikogHLLUClG5bLWlpNlZDKQUGA6sI2IqeV0FyDroWtHZ-i20OuCz7GAI3Zh_bThm9DifkdwRxHGG12sG1M8HWENnwYlfNcmu1qY9hirVaEKbMe_c3BWxfNzg-hH5v8k_sDZR5qWA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Correlated ab Initio Electronic Structure Calculations for Large Molecules</title><source>American Chemical Society Journals</source><creator>Friesner, Richard A ; Murphy, Robert B ; Beachy, Michael D ; Ringnalda, Murco N ; Pollard, W. Thomas ; Dunietz, Barry D ; Cao, Yixiang</creator><creatorcontrib>Friesner, Richard A ; Murphy, Robert B ; Beachy, Michael D ; Ringnalda, Murco N ; Pollard, W. Thomas ; Dunietz, Barry D ; Cao, Yixiang</creatorcontrib><description>We discuss computational methods for carrying out correlated ab initio electronic structure calculations for large systems. The focus is on two types of methods:  density functional theory (DFT) and localized orbital methods such as local MP2 (LMP2) and a multireference version based upon a generalized valence bond reference wave function, GVB-LMP2. The computational performance of both approaches using pseudospectral numerical methods is documented, and calculated thermochemical and conformational energetics are compared to experimental data.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/jp9825157</identifier><language>eng</language><publisher>American Chemical Society</publisher><ispartof>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory, 1999-04, Vol.103 (13), p.1913-1928</ispartof><rights>Copyright © 1999 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a363t-d1b9b4c7728d01514fea3aeeb8f275d5a816456ce90e189af471b4838e8d4adc3</citedby><cites>FETCH-LOGICAL-a363t-d1b9b4c7728d01514fea3aeeb8f275d5a816456ce90e189af471b4838e8d4adc3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/jp9825157$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/jp9825157$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,778,782,2754,27059,27907,27908,56721,56771</link.rule.ids></links><search><creatorcontrib>Friesner, Richard A</creatorcontrib><creatorcontrib>Murphy, Robert B</creatorcontrib><creatorcontrib>Beachy, Michael D</creatorcontrib><creatorcontrib>Ringnalda, Murco N</creatorcontrib><creatorcontrib>Pollard, W. Thomas</creatorcontrib><creatorcontrib>Dunietz, Barry D</creatorcontrib><creatorcontrib>Cao, Yixiang</creatorcontrib><title>Correlated ab Initio Electronic Structure Calculations for Large Molecules</title><title>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory</title><addtitle>J. Phys. Chem. A</addtitle><description>We discuss computational methods for carrying out correlated ab initio electronic structure calculations for large systems. The focus is on two types of methods:  density functional theory (DFT) and localized orbital methods such as local MP2 (LMP2) and a multireference version based upon a generalized valence bond reference wave function, GVB-LMP2. The computational performance of both approaches using pseudospectral numerical methods is documented, and calculated thermochemical and conformational energetics are compared to experimental data.</description><issn>1089-5639</issn><issn>1520-5215</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1999</creationdate><recordtype>article</recordtype><recordid>eNpt0L1OwzAUBWALgUQpDLyBFwaGgP_jjCgq0KqIVi2z5Tg3KCXEle1I8PYEFXViunf4dKRzELqm5I4SRu93-0IzSWV-giZUMpJJRuXp-BNdZFLx4hxdxLgjhFDOxAQtSh8CdDZBjW2F532bWo9nHbgUfN86vElhcGkIgEvbuWGUre8jbnzASxveAb_4EQ8dxEt01tguwtXfnaK3x9m2fM6Wr0_z8mGZWa54ympaFZVwec50TaikogHLLUClG5bLWlpNlZDKQUGA6sI2IqeV0FyDroWtHZ-i20OuCz7GAI3Zh_bThm9DifkdwRxHGG12sG1M8HWENnwYlfNcmu1qY9hirVaEKbMe_c3BWxfNzg-hH5v8k_sDZR5qWA</recordid><startdate>19990401</startdate><enddate>19990401</enddate><creator>Friesner, Richard A</creator><creator>Murphy, Robert B</creator><creator>Beachy, Michael D</creator><creator>Ringnalda, Murco N</creator><creator>Pollard, W. Thomas</creator><creator>Dunietz, Barry D</creator><creator>Cao, Yixiang</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19990401</creationdate><title>Correlated ab Initio Electronic Structure Calculations for Large Molecules</title><author>Friesner, Richard A ; Murphy, Robert B ; Beachy, Michael D ; Ringnalda, Murco N ; Pollard, W. Thomas ; Dunietz, Barry D ; Cao, Yixiang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a363t-d1b9b4c7728d01514fea3aeeb8f275d5a816456ce90e189af471b4838e8d4adc3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1999</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Friesner, Richard A</creatorcontrib><creatorcontrib>Murphy, Robert B</creatorcontrib><creatorcontrib>Beachy, Michael D</creatorcontrib><creatorcontrib>Ringnalda, Murco N</creatorcontrib><creatorcontrib>Pollard, W. Thomas</creatorcontrib><creatorcontrib>Dunietz, Barry D</creatorcontrib><creatorcontrib>Cao, Yixiang</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Friesner, Richard A</au><au>Murphy, Robert B</au><au>Beachy, Michael D</au><au>Ringnalda, Murco N</au><au>Pollard, W. Thomas</au><au>Dunietz, Barry D</au><au>Cao, Yixiang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Correlated ab Initio Electronic Structure Calculations for Large Molecules</atitle><jtitle>The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, &amp; general theory</jtitle><addtitle>J. Phys. Chem. A</addtitle><date>1999-04-01</date><risdate>1999</risdate><volume>103</volume><issue>13</issue><spage>1913</spage><epage>1928</epage><pages>1913-1928</pages><issn>1089-5639</issn><eissn>1520-5215</eissn><abstract>We discuss computational methods for carrying out correlated ab initio electronic structure calculations for large systems. The focus is on two types of methods:  density functional theory (DFT) and localized orbital methods such as local MP2 (LMP2) and a multireference version based upon a generalized valence bond reference wave function, GVB-LMP2. The computational performance of both approaches using pseudospectral numerical methods is documented, and calculated thermochemical and conformational energetics are compared to experimental data.</abstract><pub>American Chemical Society</pub><doi>10.1021/jp9825157</doi><tpages>16</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1089-5639
ispartof The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-04, Vol.103 (13), p.1913-1928
issn 1089-5639
1520-5215
language eng
recordid cdi_crossref_primary_10_1021_jp9825157
source American Chemical Society Journals
title Correlated ab Initio Electronic Structure Calculations for Large Molecules
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-16T08%3A38%3A45IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-acs_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Correlated%20ab%20Initio%20Electronic%20Structure%20Calculations%20for%20Large%20Molecules&rft.jtitle=The%20journal%20of%20physical%20chemistry.%20A,%20Molecules,%20spectroscopy,%20kinetics,%20environment,%20&%20general%20theory&rft.au=Friesner,%20Richard%20A&rft.date=1999-04-01&rft.volume=103&rft.issue=13&rft.spage=1913&rft.epage=1928&rft.pages=1913-1928&rft.issn=1089-5639&rft.eissn=1520-5215&rft_id=info:doi/10.1021/jp9825157&rft_dat=%3Cacs_cross%3Eb548935107%3C/acs_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true