Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations
This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J -couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of...
Saved in:
| Published in | Electronic structure Vol. 6; no. 2; pp. 27002 - 27026 |
|---|---|
| Main Authors | , , , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
IOP Publishing
01.06.2024
|
| Subjects | |
| Online Access | Get full text |
Cover
Loading…
| Abstract | This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J -couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of these nuclear magnetic resonance (NMR) parameters because NAOs provide accurate atomic orbital representations especially near the nucleus, enabling high-quality results at modest computational cost. Moreover, NAOs are readily adaptable for linear scaling methods, enabling efficient calculations of large systems. The paper has five main parts: (1) It reviews the formalism of density functional calculations of NMR parameters in one comprehensive text to make the mathematical background available in a self-contained way. (2) The paper quantifies the attainable precision of NAO basis sets for shieldings in comparison to specialized Gaussian basis sets, showing similar performance for similar basis set size. (3) The paper quantifies the precision of calculated magnetizabilities, where the NAO basis sets appear to outperform several established Gaussian basis sets of similar size. (4) The paper quantifies the precision of computed J -couplings, for which a group of customized NAO basis sets achieves precision of ∼Hz for smaller basis set sizes than some established Gaussian basis sets. (5) The paper demonstrates that the implementation is applicable to systems beyond 1000 atoms in size. |
|---|---|
| AbstractList | This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J -couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of these nuclear magnetic resonance (NMR) parameters because NAOs provide accurate atomic orbital representations especially near the nucleus, enabling high-quality results at modest computational cost. Moreover, NAOs are readily adaptable for linear scaling methods, enabling efficient calculations of large systems. The paper has five main parts: (1) It reviews the formalism of density functional calculations of NMR parameters in one comprehensive text to make the mathematical background available in a self-contained way. (2) The paper quantifies the attainable precision of NAO basis sets for shieldings in comparison to specialized Gaussian basis sets, showing similar performance for similar basis set size. (3) The paper quantifies the precision of calculated magnetizabilities, where the NAO basis sets appear to outperform several established Gaussian basis sets of similar size. (4) The paper quantifies the precision of computed J -couplings, for which a group of customized NAO basis sets achieves precision of ∼Hz for smaller basis set sizes than some established Gaussian basis sets. (5) The paper demonstrates that the implementation is applicable to systems beyond 1000 atoms in size. |
| Author | Laasner, Raul Huhn, William P Theis, Thomas Warren, Warren S Mandzhieva, Iuliia Blum, Volker Yu, Victor Wen-zhe Colell, Johannes |
| Author_xml | – sequence: 1 givenname: Raul orcidid: 0000-0002-9714-1189 surname: Laasner fullname: Laasner, Raul organization: Duke University Thomas Lord Department of Mechanical Engineering and Materials Science, Durham, NC 27708, United States of America – sequence: 2 givenname: Iuliia orcidid: 0000-0001-9154-9012 surname: Mandzhieva fullname: Mandzhieva, Iuliia organization: North Carolina State University Department of Chemistry, Raleigh, NC 27695, United States of America – sequence: 3 givenname: William P orcidid: 0000-0002-8815-4594 surname: Huhn fullname: Huhn, William P organization: Duke University Thomas Lord Department of Mechanical Engineering and Materials Science, Durham, NC 27708, United States of America – sequence: 4 givenname: Johannes surname: Colell fullname: Colell, Johannes organization: Duke University Department of Chemistry, Durham, NC 27708, United States of America – sequence: 5 givenname: Victor Wen-zhe orcidid: 0000-0002-6568-1244 surname: Yu fullname: Yu, Victor Wen-zhe organization: Duke University Thomas Lord Department of Mechanical Engineering and Materials Science, Durham, NC 27708, United States of America – sequence: 6 givenname: Warren S orcidid: 0000-0001-8458-2076 surname: Warren fullname: Warren, Warren S organization: Duke University Department of Physics, Durham, NC 27708, United States of America – sequence: 7 givenname: Thomas orcidid: 0000-0001-6779-9978 surname: Theis fullname: Theis, Thomas organization: University of North Carolina at Chapel Hill and North Carolina State University Joint Department of Biomedical Engineering, Raleigh, NC 27695, United States of America – sequence: 8 givenname: Volker orcidid: 0000-0001-8660-7230 surname: Blum fullname: Blum, Volker organization: Duke University Department of Chemistry, Durham, NC 27708, United States of America |
| BookMark | eNp1kE1PwzAMhiMEEmPszjE_YGVJm7bpEU18agMJwbly8zEytcmUpIdx53_Tqghx4WS_tl_bei7QqXVWIXRFyTUlnK_SnBYJJWW-AslyyU7Q7Ld0-ic_R4sQ9oSQLEsJZ-UMfW1dq0TfgsfP21ccPoxqpbG7sMRPiXD9oZ0EWIk72FkVzSc0pjXRqIC1dx22fae8ERii6xKhbFReSex8YyK0uIEwKKlsMPGY6N6KaJwdGgLa8e6owiU609AGtfiJc_R-d_u2fkg2L_eP65tNItIsjUmeFlI0UFZKyoY1oDkBLjiRKSkbkknOQVLBqkKTSlW0YkxTzjSraCqBFSKbIzLtFd6F4JWuD9504I81JfVIsh5R1SOqeiI5WJaTxbhDvXe9H34P_49_AzGUec4 |
| Cites_doi | 10.1088/1367-2630/17/9/093020 10.1039/C7CP03074F 10.1063/1.462569 10.1080/00268976.2010.513344 10.1111/j.1742-4658.2011.08004.x 10.1063/1.1677088 10.1063/1.481874 10.1063/1.2801984 10.18710/0EM0EL 10.1063/1.458452 10.1146/annurev-biophys-051013-023136 10.1063/1.470645 10.1063/1.4952647 10.1088/1361-651X/acdf06 10.1126/science.aad3000 10.1063/1.4975122 10.1103/PhysRevB.40.3979 10.1002/mrc.4014 10.1103/PhysRevB.63.245101 10.1063/1.460912 10.1063/1.456153 10.1016/j.cpc.2020.107459 10.1063/1.3242081 10.1016/j.cplett.2006.05.032 10.1063/1.466812 10.1016/j.jmr.2014.01.004 10.1063/1.454033 10.1016/j.pnmrs.2008.02.002 10.1007/s00214-009-0699-5 10.1021/acs.jctc.0c01190 10.1088/1367-2630/14/5/053020 10.1103/PhysRevB.64.235111 10.1074/mcp.O113.030239 10.1016/j.cpc.2009.08.006 10.1021/ct100046a 10.1080/00268976.2018.1563726 10.1039/B811366C 10.1103/PhysRevB.59.1743 10.1021/ct5009526 10.1371/journal.pcbi.1000168 10.1063/1.1321310 10.1103/PhysRev.140.A1133 10.1002/(SICI)1096-987X(19960715)17:93.0.CO;2-R 10.1016/S0010-4655(00)00195-8 10.1103/PhysRevB.85.035132 10.1063/1.471789 10.1021/acs.jctc.2c00933 10.1063/1.3526315 10.1021/acs.jctc.7b01006 10.1063/1.4907719 10.1039/C6CP01294A 10.1021/ct600110u 10.1103/PhysRevB.56.6594 10.1063/1.479451 10.1021/acs.jctc.0c00979 10.1016/j.cpc.2009.06.022 10.1021/acs.jctc.6b00922 10.1002/pssb.2220900221 10.1016/j.cpc.2017.09.007 10.1021/cr960017t 10.1021/acs.jctc.6b00965 10.1103/PhysRevB.76.024401 10.1002/qua.560160825 10.1080/05704920600726175 10.1088/0953-8984/26/21/213201 10.1063/1.4962260 10.1021/j100002a024 10.1021/cr990132e 10.1063/1.1316015 10.1007/BF00573864 10.1016/j.jmr.2010.11.008 10.1103/PhysRevB.69.195113 10.1002/cphc.200900271 10.1063/1.1286806 10.1007/b97936 10.1021/acs.jctc.7b01115 10.1016/j.cpc.2012.05.007 10.1021/ct800013z 10.1103/PhysRevLett.77.3865 10.1021/ct050083f 10.1063/1.1287056 10.1021/ct600166u 10.1007/s10853-012-6570-4 10.1016/j.jcp.2009.08.008 10.1016/j.cpc.2015.01.003 10.1016/j.cpc.2020.107314 10.1063/1.468081 10.1039/b907733m 10.1021/acs.jctc.1c00919 10.1103/PhysRev.46.618 10.1016/j.jmr.2014.04.002 10.1039/b907183k 10.1103/PhysRevLett.102.073005 10.1103/PhysRev.136.B864 10.1002/9780470034590.emrstm0293 10.1063/1.3216028 10.1063/1.1413524 10.1088/1367-2630/14/5/055017 10.1088/1367-2630/15/12/123033 10.1021/ct4007579 10.1038/srep15177 10.1021/acs.jpclett.7b00255 |
| ContentType | Journal Article |
| Copyright | 2024 IOP Publishing Ltd. All rights, including for text and data mining, AI training, and similar technologies, are reserved. |
| Copyright_xml | – notice: 2024 IOP Publishing Ltd. All rights, including for text and data mining, AI training, and similar technologies, are reserved. |
| DBID | AAYXX CITATION |
| DOI | 10.1088/2516-1075/ad45d4 |
| DatabaseName | CrossRef |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | CrossRef |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Physics |
| EISSN | 2516-1075 |
| ExternalDocumentID | 10_1088_2516_1075_ad45d4 estad45d4 |
| GrantInformation_xml | – fundername: Biological and Environmental Research grantid: DE-SC0023334 funderid: http://dx.doi.org/10.13039/100006206 – fundername: American Chemical Society Petroleum Research Fund funderid: http://dx.doi.org/10.13039/100006770 – fundername: North Carolina State University High Performance Computing Services Core Facility grantid: RRID:SCR_022168 – fundername: National Energy Research Scientific Computing Center grantid: DE-AC02-05CH11231 funderid: http://dx.doi.org/10.13039/100017223 – fundername: National Science Foundation grantid: 1450280 funderid: http://dx.doi.org/10.13039/100000001 |
| GroupedDBID | AAGCD ABHWH ABJNI ABVAM ACHIP ADEQX AKOSD AKPSB ALMA_UNASSIGNED_HOLDINGS AOAED ATQHT CJUJL CRLBU EBS IJHAN IOP IZVLO KOT N5L PJBAE ROL RPA AAYXX CITATION |
| ID | FETCH-LOGICAL-c232t-526dcba79eddb4baf80a8c80d207b03d88ad1c496f09e91944f184f4912da46c3 |
| IEDL.DBID | IOP |
| ISSN | 2516-1075 |
| IngestDate | Thu Jul 03 08:46:52 EDT 2025 Tue Jun 17 22:16:46 EDT 2025 |
| IsDoiOpenAccess | false |
| IsOpenAccess | true |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 2 |
| Language | English |
| License | This article is available under the terms of the IOP-Standard License. |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-c232t-526dcba79eddb4baf80a8c80d207b03d88ad1c496f09e91944f184f4912da46c3 |
| Notes | EST-100526.R1 |
| ORCID | 0000-0002-6568-1244 0000-0002-8815-4594 0000-0001-6779-9978 0000-0001-8458-2076 0000-0001-9154-9012 0000-0001-8660-7230 0000-0002-9714-1189 |
| OpenAccessLink | https://www.osti.gov/servlets/purl/2370384 |
| PageCount | 25 |
| ParticipantIDs | crossref_primary_10_1088_2516_1075_ad45d4 iop_journals_10_1088_2516_1075_ad45d4 |
| PublicationCentury | 2000 |
| PublicationDate | 2024-06-01 |
| PublicationDateYYYYMMDD | 2024-06-01 |
| PublicationDate_xml | – month: 06 year: 2024 text: 2024-06-01 day: 01 |
| PublicationDecade | 2020 |
| PublicationTitle | Electronic structure |
| PublicationTitleAbbrev | EST |
| PublicationTitleAlternate | Electron. Struct |
| PublicationYear | 2024 |
| Publisher | IOP Publishing |
| Publisher_xml | – name: IOP Publishing |
| References | Perdew (estad45d4bib44) 1996; 77 Autschbach (estad45d4bib18) 2004 Jensen (estad45d4bib35) 2016; 18 Eschrig (estad45d4bib87) 1988 Junquera (estad45d4bib89) 2001; 64 Jensen (estad45d4bib65) 2017; 8 de Wijs (estad45d4bib37) 2017; 146 Dupuis (estad45d4bib63) 2001; 134 Mandzhieva (estad45d4bib93) 2024 Keal (estad45d4bib98) 2006; 425 Song (estad45d4bib9) 2012; 14 Jensen (estad45d4bib68) 2015; 11 Mulder (estad45d4bib12) 2010; 39 Marek (estad45d4bib104) 2014; 26 Reiter (estad45d4bib31) 2018; 14 Luenser (estad45d4bib30) 2016; 145 Helgaker (estad45d4bib69) 1999; 99 Schattenberg (estad45d4bib46) 2021; 17 Unzueta (estad45d4bib25) 2021; 17 Kenny (estad45d4bib43) 2009; 180 Pickard (estad45d4bib36) 2001; 63 Lejaeghere (estad45d4bib64) 2016; 351 Mardirossian (estad45d4bib97) 2016; 144 Golub (estad45d4bib95) 2013 Delley (estad45d4bib88) 2000; 113 Ihrig (estad45d4bib76) 2015; 17 Deng (estad45d4bib99) 2006; 2 Yates (estad45d4bib38) 2007; 76 Lehtola (estad45d4bib48) 2021; 17 Ashbrook (estad45d4bib6) 2009; 11 Autschbach (estad45d4bib17) 2000; 113 Autschbach (estad45d4bib21) 2009; 10 Kwan (estad45d4bib11) 2011; 278 Hohenberg (estad45d4bib71) 1964; 136 Reid (estad45d4bib101) 2013; 10 Jensen (estad45d4bib100) 2017 Blum (estad45d4bib39) 2009; 180 Jensen (estad45d4bib60) 2008; 4 Levitt (estad45d4bib3) 2008 Scuseria (estad45d4bib78) 1982; 61 Edwards (estad45d4bib23) 2014; 243 Maximoff (estad45d4bib51) 2005; 1 Woon (estad45d4bib58) 1995; 103 Biternas (estad45d4bib107) 2014; 240 Gavini (estad45d4bib55) 2023; 31 Knuth (estad45d4bib81) 2015; 190 Schreckenbach (estad45d4bib33) 1995; 99 Kohn (estad45d4bib72) 1965; 140 Skachkov (estad45d4bib34) 2010; 6 Jensen (estad45d4bib62) 2010; 126 Zhang (estad45d4bib40) 2013; 15 Ozaki (estad45d4bib90) 2004; 69 Brown (estad45d4bib7) 2001; 101 Dunning (estad45d4bib56) 1989; 90 Eschrig (estad45d4bib86) 1978; 90 Sarracanie (estad45d4bib8) 2015; 5 Helgaker (estad45d4bib14) 2000; 113 Lutnæs (estad45d4bib49) 2009; 131 Ditchfield (estad45d4bib74) 1972; 56 Delley (estad45d4bib41) 1990; 92 Helgaker (estad45d4bib19) 2008; 53 Marques (estad45d4bib77) 2012; 183 Jose (estad45d4bib103) 2017; 13 Joyce (estad45d4bib20) 2007; 127 Yu (estad45d4bib105) 2018; 222 Becke (estad45d4bib80) 1988; 88 Mardirossian (estad45d4bib96) 2015; 142 Guduff (estad45d4bib24) 2017; 19 San Fabián (estad45d4bib50) 2013; 51 Baker (estad45d4bib82) 1994; 101 Tkatchenko (estad45d4bib92) 2009; 102 Freedberg (estad45d4bib4) 2014; 43 Markwick (estad45d4bib1) 2008; 4 Liang (estad45d4bib47) 2023; 19 Kendall (estad45d4bib57) 1992; 96 Møller (estad45d4bib66) 1934; 46 Thonhauser (estad45d4bib13) 2009; 131 Gregor (estad45d4bib73) 1999; 111 Autschbach (estad45d4bib16) 2000; 113 Sychrovsky (estad45d4bib28) 2000; 113 Horsfield (estad45d4bib84) 1997; 56 Havu (estad45d4bib54) 2009; 228 Jensen (estad45d4bib61) 2006; 2 Steinmann (estad45d4bib102) 2017; 13 Laskowski (estad45d4bib32) 2012; 85 Pople (estad45d4bib75) 1979; 16 Darbeau (estad45d4bib10) 2006; 41 Marion (estad45d4bib2) 2013; 12 Sankey (estad45d4bib85) 1989; 40 Lutnæs (estad45d4bib79) 2010; 108 Helgaker (estad45d4bib26) 1991; 95 Beer (estad45d4bib29) 2011; 134 Delley (estad45d4bib83) 1996; 17 Yu (estad45d4bib106) 2020; 256 Cheeseman (estad45d4bib15) 1996; 104 Huhn (estad45d4bib91) 2020; 254 Lesage (estad45d4bib5) 2009; 11 Koepernik (estad45d4bib42) 1999; 59 Stoychev (estad45d4bib94) 2018; 14 Ruud (estad45d4bib27) 1994; 100 Hogben (estad45d4bib22) 2011; 208 Ren (estad45d4bib53) 2012; 14 Vander Hart (estad45d4bib70) 2007 Ren (estad45d4bib67) 2012; 47 Jaszuński (estad45d4bib52) 2019; 117 Beran (estad45d4bib45) 2019 Jensen (estad45d4bib59) 2001; 115 |
| References_xml | – volume: 17 year: 2015 ident: estad45d4bib76 article-title: Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory publication-title: New J. Phys. doi: 10.1088/1367-2630/17/9/093020 – volume: 19 year: 2017 ident: estad45d4bib24 article-title: Efficient simulation of ultrafast magnetic resonance experiments publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/C7CP03074F – volume: 96 start-page: 6796 year: 1992 ident: estad45d4bib57 article-title: Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions publication-title: J. Chem. Phys. doi: 10.1063/1.462569 – volume: 108 start-page: 2579 year: 2010 ident: estad45d4bib79 article-title: Spin-spin coupling constants and triplet instabilities in Kohn-Sham theory publication-title: Mol. Phys. doi: 10.1080/00268976.2010.513344 – volume: 278 start-page: 687 year: 2011 ident: estad45d4bib11 article-title: Macromolecular NMR spectroscopy for the non-spectroscopist publication-title: FEBS J. doi: 10.1111/j.1742-4658.2011.08004.x – volume: 56 start-page: 5688 year: 1972 ident: estad45d4bib74 article-title: Molecular orbital theory of magnetic shielding and magnetic susceptibility publication-title: J. Chem. Phys. doi: 10.1063/1.1677088 – volume: 113 start-page: 936 year: 2000 ident: estad45d4bib16 article-title: Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds publication-title: J. Chem. Phys. doi: 10.1063/1.481874 – volume: 127 year: 2007 ident: estad45d4bib20 article-title: A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems publication-title: J. Chem. Phys. doi: 10.1063/1.2801984 – year: 2017 ident: estad45d4bib100 article-title: GGA-PBE and hybrid-PBE0 energies and dipole moments with MRChem, FHI-aims, NWChem and ELK. Supporting data for “The elephant in the room of density functional theory calculations”.J. Phys. Chem. Lett. 8 1449–57 publication-title: DataverseNO doi: 10.18710/0EM0EL – volume: 92 start-page: 508 year: 1990 ident: estad45d4bib41 article-title: An all-electron numerical method for solving the local density functional for polyatomic molecules publication-title: J. Chem. Phys. doi: 10.1063/1.458452 – volume: 43 start-page: 171 year: 2014 ident: estad45d4bib4 article-title: Live cell NMR publication-title: Annu. Rev. Biophys. doi: 10.1146/annurev-biophys-051013-023136 – volume: 103 start-page: 4572 year: 1995 ident: estad45d4bib58 article-title: Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon publication-title: J. Chem. Phys. doi: 10.1063/1.470645 – volume: 144 year: 2016 ident: estad45d4bib97 article-title: B97M-V: a combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation publication-title: J. Chem. Phys. doi: 10.1063/1.4952647 – volume: 31 year: 2023 ident: estad45d4bib55 article-title: Roadmap on electronic structure codes in the exascale era publication-title: Modelling Simul. Mater. Sci. Eng. doi: 10.1088/1361-651X/acdf06 – volume: 351 start-page: aad3000 year: 2016 ident: estad45d4bib64 article-title: Reproducibility in density functional theory calculations of solids publication-title: Science doi: 10.1126/science.aad3000 – volume: 146 year: 2017 ident: estad45d4bib37 article-title: NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations publication-title: J. Chem. Phys. doi: 10.1063/1.4975122 – volume: 40 start-page: 3979 year: 1989 ident: estad45d4bib85 article-title: Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.40.3979 – volume: 51 start-page: 775 year: 2013 ident: estad45d4bib50 article-title: Computational NMR coupling constants: shifting and scaling factors for evaluating 1JCH publication-title: Magn. Reson. Chem. doi: 10.1002/mrc.4014 – volume: 63 year: 2001 ident: estad45d4bib36 article-title: All-electron magnetic response with pseudopotentials: NMR chemical shifts publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.63.245101 – volume: 95 start-page: 2595 year: 1991 ident: estad45d4bib26 article-title: An electronic Hamiltonian for origin independent calculations of magnetic properties publication-title: J. Chem. Phys. doi: 10.1063/1.460912 – volume: 90 start-page: 1007 year: 1989 ident: estad45d4bib56 article-title: Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen publication-title: J. Chem. Phys. doi: 10.1063/1.456153 – volume: 256 year: 2020 ident: estad45d4bib106 article-title: ELSI—an open infrastructure for electronic structure solvers publication-title: Comput. Phys. Commun. doi: 10.1016/j.cpc.2020.107459 – volume: 131 year: 2009 ident: estad45d4bib49 article-title: Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations publication-title: J. Chem. Phys. doi: 10.1063/1.3242081 – volume: 425 start-page: 163 year: 2006 ident: estad45d4bib98 article-title: Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants publication-title: Chem. Phys. Lett. doi: 10.1016/j.cplett.2006.05.032 – volume: 100 start-page: 8178 year: 1994 ident: estad45d4bib27 article-title: Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals publication-title: J. Chem. Phys. doi: 10.1063/1.466812 – volume: 240 start-page: 124 year: 2014 ident: estad45d4bib107 article-title: A standard format and a graphical user interface for spin system specification publication-title: J. Magn. Reson. doi: 10.1016/j.jmr.2014.01.004 – volume: 88 start-page: 2547 year: 1988 ident: estad45d4bib80 article-title: A multicenter numerical integration scheme for polyatomic molecules publication-title: J. Chem. Phys. doi: 10.1063/1.454033 – volume: 53 start-page: 249 year: 2008 ident: estad45d4bib19 article-title: The quantum-chemical calculation of NMR indirect spin-spin coupling constants publication-title: Prog. Nucl. Magn. Reson. Spectrosc. doi: 10.1016/j.pnmrs.2008.02.002 – volume: 126 start-page: 371 year: 2010 ident: estad45d4bib62 article-title: The optimum contraction of basis sets for calculating spin-spin coupling constants publication-title: Theor. Chem. Acc. doi: 10.1007/s00214-009-0699-5 – volume: 17 start-page: 1457 year: 2021 ident: estad45d4bib48 article-title: Benchmarking magnetizabilities with recent density functionals publication-title: J. Chem. Theory Comput. doi: 10.1021/acs.jctc.0c01190 – year: 1988 ident: estad45d4bib87 – volume: 14 year: 2012 ident: estad45d4bib53 article-title: Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions publication-title: New J. Phys. doi: 10.1088/1367-2630/14/5/053020 – volume: 64 year: 2001 ident: estad45d4bib89 article-title: Numerical atomic orbitals for linear-scaling calculations publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.64.235111 – volume: 12 start-page: 3006 year: 2013 ident: estad45d4bib2 article-title: An introduction to biological NMR spectroscopy publication-title: Mol. Cell. Proteomics doi: 10.1074/mcp.O113.030239 – volume: 180 start-page: 2616 year: 2009 ident: estad45d4bib43 article-title: Plato: a localised orbital based density functional theory code publication-title: Comput. Phys. Comm. doi: 10.1016/j.cpc.2009.08.006 – volume: 6 start-page: 1650 year: 2010 ident: estad45d4bib34 article-title: The calculation of NMR chemical shifts in periodic systems based on gauge including atomic orbitals and density functional theory publication-title: J. Chem. Theory Comput. doi: 10.1021/ct100046a – volume: 117 start-page: 1469 year: 2019 ident: estad45d4bib52 article-title: Through-space spin-spin coupling constants involving fluorine: benchmarking DFT functionals publication-title: Mol. Phys. doi: 10.1080/00268976.2018.1563726 – volume: 39 start-page: 578 year: 2010 ident: estad45d4bib12 article-title: NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination publication-title: Chem. Soc. Rev. doi: 10.1039/B811366C – volume: 59 start-page: 1743 year: 1999 ident: estad45d4bib42 article-title: Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.59.1743 – volume: 11 start-page: 132 year: 2015 ident: estad45d4bib68 article-title: Segmented contracted basis sets optimized for nuclear magnetic shielding publication-title: J. Chem. Theory Comput. doi: 10.1021/ct5009526 – volume: 4 start-page: 1 year: 2008 ident: estad45d4bib1 article-title: Structural biology by NMR: structure, dynamics and interactions publication-title: PLOS Comput. Biol. doi: 10.1371/journal.pcbi.1000168 – volume: 113 start-page: 9410 year: 2000 ident: estad45d4bib17 article-title: Nuclear spin-spin coupling constants from regular approximate relativistic density functional calculations. II. Spin-orbit coupling effects and anisotropies publication-title: J. Chem. Phys. doi: 10.1063/1.1321310 – volume: 140 start-page: A1133 year: 1965 ident: estad45d4bib72 article-title: Self-consistent equations including exchange and correlation effects publication-title: Phys. Rev. doi: 10.1103/PhysRev.140.A1133 – volume: 17 start-page: 1152 year: 1996 ident: estad45d4bib83 article-title: High order integration schemes on the unit sphere publication-title: J. Comput. Chem. doi: 10.1002/(SICI)1096-987X(19960715)17:93.0.CO;2-R – volume: 134 start-page: 150 year: 2001 ident: estad45d4bib63 article-title: New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation publication-title: Comput. Phys. Commun. doi: 10.1016/S0010-4655(00)00195-8 – volume: 85 year: 2012 ident: estad45d4bib32 article-title: Calculations of NMR chemical shifts with APW-based methods publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.85.035132 – volume: 104 start-page: 5497 year: 1996 ident: estad45d4bib15 article-title: A comparison of models for calculating nuclear magnetic resonance shielding tensors publication-title: J. Chem. Phys. doi: 10.1063/1.471789 – year: 2008 ident: estad45d4bib3 – volume: 19 start-page: 514 year: 2023 ident: estad45d4bib47 article-title: Efficient calculation of NMR shielding constants using composite method approximations and locally dense basis sets publication-title: J. Chem. Theory Comput. doi: 10.1021/acs.jctc.2c00933 – volume: 134 year: 2011 ident: estad45d4bib29 article-title: Nuclei-selected NMR shielding calculations: a sublinear-scaling quantum-chemical method publication-title: J. Chem. Phys. doi: 10.1063/1.3526315 – volume: 14 start-page: 619 year: 2018 ident: estad45d4bib94 article-title: Self-consistent field calculation of nuclear magnetic resonance chemical shielding constants using gauge-including atomic orbitals and approximate two-electron integrals publication-title: J. Chem. Theory Comput. doi: 10.1021/acs.jctc.7b01006 – year: 2013 ident: estad45d4bib95 – volume: 142 year: 2015 ident: estad45d4bib96 article-title: Mapping the genome of meta-generalized gradient approximation density functionals: the search for B97M-V publication-title: J. Chem. Phys. doi: 10.1063/1.4907719 – volume: 18 start-page: 21145 year: 2016 ident: estad45d4bib35 article-title: Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/C6CP01294A – start-page: pp 215 year: 2019 ident: estad45d4bib45 – volume: 2 start-page: 1028 year: 2006 ident: estad45d4bib99 article-title: Calculation of nuclear spin-spin coupling constants of molecules with first and second row atoms in study of basis set dependence publication-title: J. Chem. Theory Comput. doi: 10.1021/ct600110u – volume: 56 start-page: 6594 year: 1997 ident: estad45d4bib84 article-title: Efficient ab initio tight binding publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.56.6594 – volume: 111 start-page: 1815 year: 1999 ident: estad45d4bib73 article-title: A comparison of methods for the calculation of NMR chemical shifts publication-title: J. Chem. Phys. doi: 10.1063/1.479451 – volume: 17 start-page: 826 year: 2021 ident: estad45d4bib25 article-title: Predicting density functional theory-quality nuclear magnetic resonance chemical shifts via Δ-machine learning publication-title: J. Chem. Theory Comput. doi: 10.1021/acs.jctc.0c00979 – volume: 180 start-page: 2175 year: 2009 ident: estad45d4bib39 article-title: Ab initio molecular simulations with numeric atom-centered orbitals publication-title: Comput. Phys. Commun. doi: 10.1016/j.cpc.2009.06.022 – volume: 13 start-page: 1147 year: 2017 ident: estad45d4bib103 article-title: Fragment-based approach for the evaluation of NMR chemical shifts for large biomolecules incorporating the effects of the solvent environment publication-title: J. Chem. Theory Comput. doi: 10.1021/acs.jctc.6b00922 – volume: 90 start-page: 621 year: 1978 ident: estad45d4bib86 article-title: An optimized LCAO version for band structure calculations application to copper publication-title: Phys. Status Solidi b doi: 10.1002/pssb.2220900221 – volume: 222 start-page: 267 year: 2018 ident: estad45d4bib105 article-title: ELSI: a unified software interface for Kohn-Sham electronic structure solvers publication-title: Comput. Phys. Commun. doi: 10.1016/j.cpc.2017.09.007 – volume: 99 start-page: 293 year: 1999 ident: estad45d4bib69 article-title: Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants publication-title: Chem. Rev. doi: 10.1021/cr960017t – volume: 13 start-page: 525 year: 2017 ident: estad45d4bib102 article-title: Automated fragmentation polarizable embedding density functional theory (PE-DFT) calculations of nuclear magnetic resonance (NMR) shielding constants of proteins with application to chemical shift predictions publication-title: J. Chem. Theory Comput. doi: 10.1021/acs.jctc.6b00965 – volume: 76 year: 2007 ident: estad45d4bib38 article-title: Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.76.024401 – volume: 16 start-page: 225 year: 1979 ident: estad45d4bib75 article-title: Derivative studies in Hartree-Fock and Moller-Plesset theories publication-title: Int. J. Quantum Chem. doi: 10.1002/qua.560160825 – volume: 41 start-page: 401 year: 2006 ident: estad45d4bib10 article-title: Nuclear magnetic resonance (NMR) spectroscopy: a review and a look at its use as a probative tool in deamination chemistry publication-title: Appl. Spectrosc. Rev. doi: 10.1080/05704920600726175 – volume: 26 year: 2014 ident: estad45d4bib104 article-title: The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science publication-title: J. Condens. Matter Phys. doi: 10.1088/0953-8984/26/21/213201 – volume: 145 year: 2016 ident: estad45d4bib30 article-title: Computation of indirect nuclear spin-spin couplings with reduced complexity in pure and hybrid density functional approximations publication-title: J. Chem. Phys. doi: 10.1063/1.4962260 – volume: 99 start-page: 606 year: 1995 ident: estad45d4bib33 article-title: Calculation of NMR shielding tensors using gauge-including atomic orbitals and modern density functional theory publication-title: J. Phys. Chem. doi: 10.1021/j100002a024 – volume: 101 start-page: 4125 year: 2001 ident: estad45d4bib7 article-title: Advanced solid-state NMR methods for the elucidation of structure and dynamics of molecular, macromolecular and supramolecular systems publication-title: Chem. Rev. doi: 10.1021/cr990132e – volume: 113 start-page: 7756 year: 2000 ident: estad45d4bib88 article-title: From molecules to solids with the DMol3 approach publication-title: J. Chem. Phys. doi: 10.1063/1.1316015 – volume: 61 start-page: 49 year: 1982 ident: estad45d4bib78 article-title: Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method publication-title: Theor. Chim. Acta doi: 10.1007/BF00573864 – volume: 208 start-page: 179 year: 2011 ident: estad45d4bib22 article-title: Spinach—a software library for simulation of spin dynamics in large spin systems publication-title: J. Magn. Reson. doi: 10.1016/j.jmr.2010.11.008 – volume: 69 year: 2004 ident: estad45d4bib90 article-title: Numerical atomic basis orbitals from H to Kr publication-title: Phys. Rev. B doi: 10.1103/PhysRevB.69.195113 – volume: 10 start-page: 2274 year: 2009 ident: estad45d4bib21 article-title: Magnitude of finite-nucleus-size effects in relativistic density functional computations of indirect NMR nuclear spin-spin coupling constants publication-title: ChemPhysChem doi: 10.1002/cphc.200900271 – volume: 113 start-page: 3530 year: 2000 ident: estad45d4bib28 article-title: Nuclear magnetic resonance spin-spin coupling constants from coupled perturbed density functional theory publication-title: J. Chem. Phys. doi: 10.1063/1.1286806 – year: 2004 ident: estad45d4bib18 article-title: The calculation of NMR parameters in transition metal complexes doi: 10.1007/b97936 – volume: 14 start-page: 191 year: 2018 ident: estad45d4bib31 article-title: Calculation of magnetic shielding constants with meta-GGA functionals employing the multipole-accelerated resolution of the identity: implementation and assessment of accuracy and efficiency publication-title: J. Chem. Theory Comput. doi: 10.1021/acs.jctc.7b01115 – volume: 183 start-page: 2272 year: 2012 ident: estad45d4bib77 article-title: Density functional theory, density functionals, local density approximation, generalized gradient approximation, hybrid functionals publication-title: Comput. Phys. Commun. doi: 10.1016/j.cpc.2012.05.007 – volume: 4 start-page: 719 year: 2008 ident: estad45d4bib60 article-title: Basis set convergence of nuclear magnetic shielding constants calculated by density functional methods publication-title: J. Chem. Theory Comput. doi: 10.1021/ct800013z – volume: 77 start-page: 3865 year: 1996 ident: estad45d4bib44 article-title: Generalized gradient approximation made simple publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.77.3865 – volume: 1 start-page: 541 year: 2005 ident: estad45d4bib51 article-title: Assessment of density functionals for predicting one-bond carbon-hydrogen NMR spin-spin coupling constants publication-title: J. Chem. Theory Comput. doi: 10.1021/ct050083f – volume: 113 start-page: 2983 year: 2000 ident: estad45d4bib14 article-title: Nuclear shielding constants by density functional theory with gauge including atomic orbitals publication-title: J. Chem. Phys. doi: 10.1063/1.1287056 – volume: 2 start-page: 1360 year: 2006 ident: estad45d4bib61 article-title: The basis set convergence of spin-spin coupling constants calculated by density functional methods publication-title: J. Chem. Theory Comput. doi: 10.1021/ct600166u – volume: 47 start-page: 7447 year: 2012 ident: estad45d4bib67 article-title: Random-phase approximation and its applications in computational chemistry and materials science publication-title: J. Mater. Sci. doi: 10.1007/s10853-012-6570-4 – volume: 228 start-page: 8367 year: 2009 ident: estad45d4bib54 article-title: Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions publication-title: J. Comput. Phys. doi: 10.1016/j.jcp.2009.08.008 – year: 2024 ident: estad45d4bib93 article-title: Computational raw data for FHI-aims calculations in Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional publication-title: Github repository – volume: 190 start-page: 33 year: 2015 ident: estad45d4bib81 article-title: All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals publication-title: Comput. Phys. Commun. doi: 10.1016/j.cpc.2015.01.003 – volume: 254 year: 2020 ident: estad45d4bib91 article-title: GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions publication-title: Comput. Phys. Commun. doi: 10.1016/j.cpc.2020.107314 – volume: 101 start-page: 8894 year: 1994 ident: estad45d4bib82 article-title: The effect of grid quality and weight derivatives in density functional calculations publication-title: J. Chem. Phys. doi: 10.1063/1.468081 – volume: 11 start-page: 6876 year: 2009 ident: estad45d4bib5 article-title: Recent advances in solid-state NMR spectroscopy of spin I = 1/2 nuclei publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/b907733m – volume: 17 start-page: 7602 year: 2021 ident: estad45d4bib46 article-title: Extended benchmark set of main-group nuclear shielding constants and NMR chemical shifts and its use to evaluate modern DFT methods publication-title: J. Chem. Theory Comput. doi: 10.1021/acs.jctc.1c00919 – volume: 46 start-page: 618 year: 1934 ident: estad45d4bib66 article-title: Note on an approximation treatment for many-electron systems publication-title: Phys. Rev. doi: 10.1103/PhysRev.46.618 – volume: 243 start-page: 107 year: 2014 ident: estad45d4bib23 article-title: Quantum mechanical NMR simulation algorithm for protein-size spin systems publication-title: J. Magn. Reson. doi: 10.1016/j.jmr.2014.04.002 – volume: 11 start-page: 6892 year: 2009 ident: estad45d4bib6 article-title: Recent advances in solid-state NMR spectroscopy of quadrupolar nuclei publication-title: Phys. Chem. Chem. Phys. doi: 10.1039/b907183k – volume: 102 year: 2009 ident: estad45d4bib92 article-title: Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data publication-title: Phys. Rev. Lett. doi: 10.1103/PhysRevLett.102.073005 – volume: 136 start-page: B864 year: 1964 ident: estad45d4bib71 article-title: Inhomogeneous electron gas publication-title: Phys. Rev. doi: 10.1103/PhysRev.136.B864 – year: 2007 ident: estad45d4bib70 article-title: Magnetic susceptibility and high resolution NMR of liquids and solids doi: 10.1002/9780470034590.emrstm0293 – volume: 131 year: 2009 ident: estad45d4bib13 article-title: A converse approach to the calculation of NMR shielding tensors publication-title: J. Chem. Phys. doi: 10.1063/1.3216028 – volume: 115 start-page: 9113 year: 2001 ident: estad45d4bib59 article-title: Polarization consistent basis sets: principles publication-title: J. Chem. Phys. doi: 10.1063/1.1413524 – volume: 14 year: 2012 ident: estad45d4bib9 article-title: Focus on the physics of magnetic resonance on porous media publication-title: New J. Phys. doi: 10.1088/1367-2630/14/5/055017 – volume: 15 year: 2013 ident: estad45d4bib40 article-title: Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar publication-title: New J. Phys. doi: 10.1088/1367-2630/15/12/123033 – volume: 10 start-page: 146 year: 2013 ident: estad45d4bib101 article-title: Systematic study of locally dense basis sets for NMR shielding constants publication-title: J. Chem. Theory Comput. doi: 10.1021/ct4007579 – volume: 5 year: 2015 ident: estad45d4bib8 article-title: Low-cost high-performance MRI publication-title: Sci. Rep. doi: 10.1038/srep15177 – volume: 8 start-page: 1449 year: 2017 ident: estad45d4bib65 article-title: The elephant in the room of density functional theory calculations publication-title: J. Phys. Chem. Lett. doi: 10.1021/acs.jpclett.7b00255 |
| SSID | ssj0003320847 |
| Score | 2.2649908 |
| Snippet | This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J -couplings for molecules within... |
| SourceID | crossref iop |
| SourceType | Index Database Publisher |
| StartPage | 27002 |
| SubjectTerms | J-couplings magnetizabilities NMR shieldings nuclear magnetic resonance |
| Title | Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations |
| URI | https://iopscience.iop.org/article/10.1088/2516-1075/ad45d4 |
| Volume | 6 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwnV1LS8NAEF7aiuDFt1hf7EEPgql5bJNdPIlYaqFVxEIPQthHoiBNSpMe9O7_diZJi4qCeNvALllmd2fmm_12hpBj2AJxYDxpeQZDN1rAkdKgDAEBaQ14BIxKwbYY-N0h643aoxq5WLyFSSeV6m9Bs0wUXIqwIsTxc7DIPmiPoI0JcNuG1cmSx30fyxfc3N4tAiye59qgequryZ8GfjFFdfjdJ8vSWSOP8zmVhJKX1ixXLf32LV3jPye9TlYrj5Nell03SC1KNslywfzU2RZ5788L5NJB_55mz0hpw_D5Ge1ZOp3hi138kImhY_mURDnywJBRCxib4usUmsyKax8K-H1sIdsT63_SdKqwIAlFO2moQaJ8_mqhHS3DjxR2h66Kh2XbZNi5frjqWlVtBkuDD5YDfvWNVjIQkTGKKRlzW3LNbePagbI9w7k0jmbCj20RCUcwFgOWjGHxXSOZr70d0kjSJNol1BExc5XmKgCwGkETRnKhPOnI2DZMN8npfJnCSZmCIyyuzjkPUawhijUsxdokJ7ACYXUOs1_77f2x3z5ZccGLKblhB6SRT2fRIXghuToqdtsHuF7Y2w |
| linkProvider | IOP Publishing |
| linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1LS8NAEF60onjxLdbnHvQgmDbNbpLNUdTSVluLWOgt7iNRkKalTQ969387k6SioiB428AuWWZn5_ntDCHHwAKxb5i0mMHQjQ7gSmkQhuABaQ3-CCiVDG3R8Ro93uq7_aLPafYWZjgqRH8Fhnmh4JyEBSBOVEEjeyA9fBcL4LqGV0cmnicLLvMYFs9v3nY_giyMOTaI3yI9-dPiL-poHn75SbvUV8nDbF85qOS5Mk1VRb9-K9n4j42vkZXC8qTn-fR1MhclG2QxQ4DqySZ5a88a5dJO-45OnhDahmH0M9qy9HCKL3fxQyaGDuRjEqWIB0NkLfjaFF-p0GSapX8o-PEDC1Gf2AeUDscKG5NQ1JeGGgTMpy8W6tM8DEmBS3TRRGyyRXr1q_uLhlX0aLA02GIp-LGe0Ur6QWSM4krGwpZCC9s4tq9sZoSQpqZ54MV2EAW1gPMYfMoYmMAxknuabZNSMkyiHUJrQcwdpYXywWmNYAgrRaCYrMnYNlyXyensqMJRXoojzFLoQoRI2hBJG-akLZMTOIWwuI-TX-ft_nHeEVnqXtbDm2bneo8sO2DY5HCxfVJKx9PoAAyTVB1mzPcOC2jePw |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Molecular+NMR+shieldings%2C+J-couplings%2C+and+magnetizabilities+from+numeric+atom-centered+orbital+based+density-functional+calculations&rft.jtitle=Electronic+structure&rft.au=Laasner%2C+Raul&rft.au=Mandzhieva%2C+Iuliia&rft.au=Huhn%2C+William+P&rft.au=Colell%2C+Johannes&rft.date=2024-06-01&rft.pub=IOP+Publishing&rft.eissn=2516-1075&rft.volume=6&rft.issue=2&rft_id=info:doi/10.1088%2F2516-1075%2Fad45d4&rft.externalDocID=estad45d4 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=2516-1075&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=2516-1075&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=2516-1075&client=summon |