Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency

Previously, we have proposed a method, FPA-M, for focal-point analysis of magnetic parameter calculations [Sun et al., J. Chem. Phys. 138, 124113 (2013)], where the shielding constants at equilibrium geometries σe are calculated with the second order Møller-Plesset perturbation (MP2) approach, which...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The Journal of chemical physics 2018-11, Vol.149 (18), p.184101-184101
Hauptverfasser: Wang, Kangli, Sun, Meng, Cui, Deng, Shen, Tonghao, Wu, Anan, Xu, Xin
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 184101
container_issue 18
container_start_page 184101
container_title The Journal of chemical physics
container_volume 149
creator Wang, Kangli
Sun, Meng
Cui, Deng
Shen, Tonghao
Wu, Anan
Xu, Xin
description Previously, we have proposed a method, FPA-M, for focal-point analysis of magnetic parameter calculations [Sun et al., J. Chem. Phys. 138, 124113 (2013)], where the shielding constants at equilibrium geometries σe are calculated with the second order Møller-Plesset perturbation (MP2) approach, which are extrapolated to the complete basis set (CBS) limit and then augmented by the [σe(CCSD(T)) − σe(MP2)] difference at a valence triple-ζ (VTZ) basis set, where CCSD(T) stands for the coupled cluster singles and doubles model with a perturbative correction for triple excitations. This FPA-M(MP2) method provides satisfactory results to approach to the corresponding CCSD(T)/CBS values for elements of the first two rows in the periodic tables. A series of extensions have been explored here, which replace the MP2/CBS with the Hartree-Fock (HF)/CBS for efficiency. In particular, the [σe(CCSD(T)) − σe(MP2)] VTZ difference is replaced by a step-wise correction from the [σe(CCSD(T)) − σe(MP2)] difference at a valence double-ζ basis set plus the [σe(MP2) − σe(HF)] VTZ difference, leading to a new scheme, denoted here as FPA-M(HF′). A systematical comparison has demonstrated that the FPA-M(HF′) method provides an excellent balance between accuracy and efficiency, which makes routinely accurate calculations of the shielding constants for medium-sized organic molecules and biomolecules feasible.
doi_str_mv 10.1063/1.5041979
format Article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2131527878</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2135119904</sourcerecordid><originalsourceid>FETCH-LOGICAL-c348t-2f91f71ba868f2021110c12dca17a31eb5e41853d18526b874b4d61ea2f13b693</originalsourceid><addsrcrecordid>eNp9kc9uFDEMxiMEotvCgRdAkbi0SFPizJ9MeltVLSAVwQHOo0zG6aaaSYYkA91n68uRdrcV4sDFluyfP9n-CHkD7BRYU36A05pVIIV8RlbAWlmIRrLnZMUYh0I2rDkghzHeMMZA8OolOShZlXkQK3K31noJKiGdAw5WJ-sd9Ya6RY-oAp3UtcNkNQ0YvVNOI40bi-Ng3TXV3sWkXIpndO0o3iZ0cT-fNkiN12osZm9dosqpcRttpBOmjR9y7y_tWQWV6xhoHtDLqO63iPT48tu6-HJCf9u0oXaag_-FA0VjrLbo9PYVeWHUGPH1Ph-RH5cX388_FVdfP34-X18VuqzaVHAjwQjoVdu0hueXADANfNAKhCoB-xoraOtyyIE3fSuqvhoaQMUNlH0jyyNyvNPNG_xcMKZuslHjOCqHfokdh7IGkJJVGX33D3rjl5Bvf6Cg5qIVbaZOdpQOPsaAppuDnVTYdsC6e0c76PaOZvbtXnHpJxyeyEcLM_B-B0Rt08Pn_qP2B8IBqtU</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2131527878</pqid></control><display><type>article</type><title>Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency</title><source>AIP Journals Complete</source><source>Alma/SFX Local Collection</source><creator>Wang, Kangli ; Sun, Meng ; Cui, Deng ; Shen, Tonghao ; Wu, Anan ; Xu, Xin</creator><creatorcontrib>Wang, Kangli ; Sun, Meng ; Cui, Deng ; Shen, Tonghao ; Wu, Anan ; Xu, Xin</creatorcontrib><description>Previously, we have proposed a method, FPA-M, for focal-point analysis of magnetic parameter calculations [Sun et al., J. Chem. Phys. 138, 124113 (2013)], where the shielding constants at equilibrium geometries σe are calculated with the second order Møller-Plesset perturbation (MP2) approach, which are extrapolated to the complete basis set (CBS) limit and then augmented by the [σe(CCSD(T)) − σe(MP2)] difference at a valence triple-ζ (VTZ) basis set, where CCSD(T) stands for the coupled cluster singles and doubles model with a perturbative correction for triple excitations. This FPA-M(MP2) method provides satisfactory results to approach to the corresponding CCSD(T)/CBS values for elements of the first two rows in the periodic tables. A series of extensions have been explored here, which replace the MP2/CBS with the Hartree-Fock (HF)/CBS for efficiency. In particular, the [σe(CCSD(T)) − σe(MP2)] VTZ difference is replaced by a step-wise correction from the [σe(CCSD(T)) − σe(MP2)] difference at a valence double-ζ basis set plus the [σe(MP2) − σe(HF)] VTZ difference, leading to a new scheme, denoted here as FPA-M(HF′). A systematical comparison has demonstrated that the FPA-M(HF′) method provides an excellent balance between accuracy and efficiency, which makes routinely accurate calculations of the shielding constants for medium-sized organic molecules and biomolecules feasible.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.5041979</identifier><identifier>PMID: 30441917</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Biomolecules ; Computational efficiency ; Efficiency ; Magnetic properties ; Magnetic shielding ; NMR ; Nuclear magnetic resonance ; Organic chemistry ; Parameters ; Physics</subject><ispartof>The Journal of chemical physics, 2018-11, Vol.149 (18), p.184101-184101</ispartof><rights>Author(s)</rights><rights>2018 Author(s). Published by AIP Publishing.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c348t-2f91f71ba868f2021110c12dca17a31eb5e41853d18526b874b4d61ea2f13b693</citedby><cites>FETCH-LOGICAL-c348t-2f91f71ba868f2021110c12dca17a31eb5e41853d18526b874b4d61ea2f13b693</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://pubs.aip.org/jcp/article-lookup/doi/10.1063/1.5041979$$EHTML$$P50$$Gscitation$$H</linktohtml><link.rule.ids>314,780,784,794,4510,27923,27924,76155</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/30441917$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Wang, Kangli</creatorcontrib><creatorcontrib>Sun, Meng</creatorcontrib><creatorcontrib>Cui, Deng</creatorcontrib><creatorcontrib>Shen, Tonghao</creatorcontrib><creatorcontrib>Wu, Anan</creatorcontrib><creatorcontrib>Xu, Xin</creatorcontrib><title>Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>Previously, we have proposed a method, FPA-M, for focal-point analysis of magnetic parameter calculations [Sun et al., J. Chem. Phys. 138, 124113 (2013)], where the shielding constants at equilibrium geometries σe are calculated with the second order Møller-Plesset perturbation (MP2) approach, which are extrapolated to the complete basis set (CBS) limit and then augmented by the [σe(CCSD(T)) − σe(MP2)] difference at a valence triple-ζ (VTZ) basis set, where CCSD(T) stands for the coupled cluster singles and doubles model with a perturbative correction for triple excitations. This FPA-M(MP2) method provides satisfactory results to approach to the corresponding CCSD(T)/CBS values for elements of the first two rows in the periodic tables. A series of extensions have been explored here, which replace the MP2/CBS with the Hartree-Fock (HF)/CBS for efficiency. In particular, the [σe(CCSD(T)) − σe(MP2)] VTZ difference is replaced by a step-wise correction from the [σe(CCSD(T)) − σe(MP2)] difference at a valence double-ζ basis set plus the [σe(MP2) − σe(HF)] VTZ difference, leading to a new scheme, denoted here as FPA-M(HF′). A systematical comparison has demonstrated that the FPA-M(HF′) method provides an excellent balance between accuracy and efficiency, which makes routinely accurate calculations of the shielding constants for medium-sized organic molecules and biomolecules feasible.</description><subject>Biomolecules</subject><subject>Computational efficiency</subject><subject>Efficiency</subject><subject>Magnetic properties</subject><subject>Magnetic shielding</subject><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>Organic chemistry</subject><subject>Parameters</subject><subject>Physics</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp9kc9uFDEMxiMEotvCgRdAkbi0SFPizJ9MeltVLSAVwQHOo0zG6aaaSYYkA91n68uRdrcV4sDFluyfP9n-CHkD7BRYU36A05pVIIV8RlbAWlmIRrLnZMUYh0I2rDkghzHeMMZA8OolOShZlXkQK3K31noJKiGdAw5WJ-sd9Ya6RY-oAp3UtcNkNQ0YvVNOI40bi-Ng3TXV3sWkXIpndO0o3iZ0cT-fNkiN12osZm9dosqpcRttpBOmjR9y7y_tWQWV6xhoHtDLqO63iPT48tu6-HJCf9u0oXaag_-FA0VjrLbo9PYVeWHUGPH1Ph-RH5cX388_FVdfP34-X18VuqzaVHAjwQjoVdu0hueXADANfNAKhCoB-xoraOtyyIE3fSuqvhoaQMUNlH0jyyNyvNPNG_xcMKZuslHjOCqHfokdh7IGkJJVGX33D3rjl5Bvf6Cg5qIVbaZOdpQOPsaAppuDnVTYdsC6e0c76PaOZvbtXnHpJxyeyEcLM_B-B0Rt08Pn_qP2B8IBqtU</recordid><startdate>20181114</startdate><enddate>20181114</enddate><creator>Wang, Kangli</creator><creator>Sun, Meng</creator><creator>Cui, Deng</creator><creator>Shen, Tonghao</creator><creator>Wu, Anan</creator><creator>Xu, Xin</creator><general>American Institute of Physics</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>H8D</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20181114</creationdate><title>Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency</title><author>Wang, Kangli ; Sun, Meng ; Cui, Deng ; Shen, Tonghao ; Wu, Anan ; Xu, Xin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c348t-2f91f71ba868f2021110c12dca17a31eb5e41853d18526b874b4d61ea2f13b693</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Biomolecules</topic><topic>Computational efficiency</topic><topic>Efficiency</topic><topic>Magnetic properties</topic><topic>Magnetic shielding</topic><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>Organic chemistry</topic><topic>Parameters</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wang, Kangli</creatorcontrib><creatorcontrib>Sun, Meng</creatorcontrib><creatorcontrib>Cui, Deng</creatorcontrib><creatorcontrib>Shen, Tonghao</creatorcontrib><creatorcontrib>Wu, Anan</creatorcontrib><creatorcontrib>Xu, Xin</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Wang, Kangli</au><au>Sun, Meng</au><au>Cui, Deng</au><au>Shen, Tonghao</au><au>Wu, Anan</au><au>Xu, Xin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2018-11-14</date><risdate>2018</risdate><volume>149</volume><issue>18</issue><spage>184101</spage><epage>184101</epage><pages>184101-184101</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Previously, we have proposed a method, FPA-M, for focal-point analysis of magnetic parameter calculations [Sun et al., J. Chem. Phys. 138, 124113 (2013)], where the shielding constants at equilibrium geometries σe are calculated with the second order Møller-Plesset perturbation (MP2) approach, which are extrapolated to the complete basis set (CBS) limit and then augmented by the [σe(CCSD(T)) − σe(MP2)] difference at a valence triple-ζ (VTZ) basis set, where CCSD(T) stands for the coupled cluster singles and doubles model with a perturbative correction for triple excitations. This FPA-M(MP2) method provides satisfactory results to approach to the corresponding CCSD(T)/CBS values for elements of the first two rows in the periodic tables. A series of extensions have been explored here, which replace the MP2/CBS with the Hartree-Fock (HF)/CBS for efficiency. In particular, the [σe(CCSD(T)) − σe(MP2)] VTZ difference is replaced by a step-wise correction from the [σe(CCSD(T)) − σe(MP2)] difference at a valence double-ζ basis set plus the [σe(MP2) − σe(HF)] VTZ difference, leading to a new scheme, denoted here as FPA-M(HF′). A systematical comparison has demonstrated that the FPA-M(HF′) method provides an excellent balance between accuracy and efficiency, which makes routinely accurate calculations of the shielding constants for medium-sized organic molecules and biomolecules feasible.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>30441917</pmid><doi>10.1063/1.5041979</doi><tpages>10</tpages></addata></record>
fulltext fulltext
identifier ISSN: 0021-9606
ispartof The Journal of chemical physics, 2018-11, Vol.149 (18), p.184101-184101
issn 0021-9606
1089-7690
language eng
recordid cdi_proquest_journals_2131527878
source AIP Journals Complete; Alma/SFX Local Collection
subjects Biomolecules
Computational efficiency
Efficiency
Magnetic properties
Magnetic shielding
NMR
Nuclear magnetic resonance
Organic chemistry
Parameters
Physics
title Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-11T23%3A13%3A11IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Accurate%20prediction%20of%20nuclear%20magnetic%20resonance%20shielding%20constants:%20An%20extension%20of%20the%20focal-point%20analysis%20method%20for%20magnetic%20parameter%20calculations%20(FPA-M)%20with%20improved%20efficiency&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Wang,%20Kangli&rft.date=2018-11-14&rft.volume=149&rft.issue=18&rft.spage=184101&rft.epage=184101&rft.pages=184101-184101&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.5041979&rft_dat=%3Cproquest_cross%3E2135119904%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2131527878&rft_id=info:pmid/30441917&rfr_iscdi=true