DOI: 10.1021/ct400660j. Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

10.1021/ct400660j

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Mardirossian, N., & Head-Gordon, M. (2013). Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies. Journal of Chemical Theory and Computation, 9(10), 4453â4461.

Authors 2

Narbe Mardirossian (first)
Martin Head-Gordon (additional)

References 37 Referenced 89

10.1103/PhysRev.136.B864 / Phys. Rev. by Hohenberg P. (1964)
10.1103/PhysRev.140.A1133 / Phys. Rev. by Kohn W. (1965)
10.1016/S0009-2614(98)00111-0 / Chem. Phys. Lett. by Halkier A. (1998)
10.1063/1.1589004 / J. Chem. Phys. by Boese A. D. (2003)
10.1080/00268977000101561 / Mol. Phys. by Boys S. F. (1970)
10.1063/1.2834918 / J. Chem. Phys. by Chai J.-D. (2008)
10.1039/b810189b / Phys. Chem. Chem. Phys. by Chai J.-D. (2008)
10.1063/1.464303 / J. Chem. Phys. by Woon D. E. (1993)
10.1063/1.456153 / J. Chem. Phys. by Dunning T. H. (1989)
10.1021/ct049851d / J. Chem. Theory Comput. by Zhao Y. (2005)
10.1021/jp050536c / J. Phys. Chem. A by Zhao Y. (2005)
10.1021/jp000408i / J. Phys. Chem. A by Fast P. L. (2000)
10.1021/jp0221993 / J. Phys. Chem. A by Lynch B. J. (2003)
10.1039/B517914A / Phys. Chem. Chem. Phys. by Shao Y. (2006)
10.1063/1.1904565 / J. Chem. Phys. by Perdew J. P. (2005)
10.1007/BF03159758 / Acta Phys. Hung. by Gáspár R. (1974)
10.1139/p80-159 / Can. J. Phys. by Vosko S. H. (1980)
10.1017/S0305004100011683 / Proc. Cambridge Philos. Soc. by Thomas L. H. (1927)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
10.1103/PhysRevLett.91.146401 / Phys. Rev. Lett. by Tao J. (2003)
10.1063/1.464913 / J. Chem. Phys. by Becke A. D. (1993)
10.1063/1.2126975 / J. Chem. Phys. by Zhao Y. (2005)
10.1021/ct0502763 / J. Chem. Theory Comput. by Zhao Y. (2006)
10.1063/1.2370993 / J. Chem. Phys. by Zhao Y. (2006)
10.1007/s00214-007-0310-x / Theor. Chem. Acc. by Zhao Y. (2008)
10.1021/jp066479k / J. Phys. Chem. A by Zhao Y. (2006)
10.1021/ct800246v / J. Chem. Theory Comput. by Zhao Y. (2008)
10.1021/jz201525m / J. Phys. Chem. Lett. by Peverati R. (2012)
10.1021/jz201170d / J. Phys. Chem. Lett. by Peverati R. (2011)
10.1063/1.476577 / J. Chem. Phys. by Voorhis T. V. (1998)
10.1063/1.3177061 / J. Chem. Phys. by Johnson E. R. (2009)
10.1016/0009-2614(93)80125-9 / Chem. Phys. Lett. by Gill P. M. (1993)
10.1002/jcc.20383 / J. Comput. Chem. by Chien S.-H. (2006)
10.1021/ct800575z / J. Chem. Theory Comput. by Papajak E. (2009)
10.1103/PhysRevB.59.7413 / Phys. Rev. B by Hammer B. (1999)
10.1063/1.480951 / J. Chem. Phys. by Becke A. D. (2000)
10.1063/1.1543944 / J. Chem. Phys. by Tang K. T. (2003)

Dates

Type	When
Created	12 years ago (Aug. 22, 2013, 4:17 p.m.)
Deposited	2 years, 4 months ago (April 22, 2023, 6:49 p.m.)
Indexed	1 month, 2 weeks ago (July 19, 2025, 11:44 p.m.)
Issued	11 years, 11 months ago (Sept. 12, 2013)
Published	11 years, 11 months ago (Sept. 12, 2013)
Published Online	11 years, 11 months ago (Sept. 12, 2013)
Published Print	11 years, 10 months ago (Oct. 8, 2013)

Funders 0

None

BibTeX

@article{Mardirossian_2013, title={Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies}, volume={9}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct400660j}, DOI={10.1021/ct400660j}, number={10}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Mardirossian, Narbe and Head-Gordon, Martin}, year={2013}, month=sep, pages={4453–4461} }

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      "first-page": "1358",
      "DOI": "10.1063/1.464303",
      "volume": "98",
      "author": "Woon D. E.",
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      "journal-title": "J. Chem. Phys."
    },
    {
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      "DOI": "10.1063/1.456153",
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      "author": "Dunning T. H.",
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      "key": "ref10/cit10",
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      "first-page": "415",
      "DOI": "10.1021/ct049851d",
      "volume": "1",
      "author": "Zhao Y.",
      "year": "2005",
      "journal-title": "J. Chem. Theory Comput."
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    {
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      "first-page": "5656",
      "DOI": "10.1021/jp050536c",
      "volume": "109",
      "author": "Zhao Y.",
      "year": "2005",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref12/cit12",
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      "DOI": "10.1021/jp000408i",
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    {
      "key": "ref13/cit13",
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      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref14/cit14",
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      "DOI": "10.1039/B517914A",
      "volume": "8",
      "author": "Shao Y.",
      "year": "2006",
      "journal-title": "Phys. Chem. Chem. Phys."
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    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "062201",
      "DOI": "10.1063/1.1904565",
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      "key": "ref17/cit17",
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      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
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      "DOI": "10.1063/1.2126975",
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      "author": "Zhao Y.",
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      "doi-asserted-by": "crossref",
      "first-page": "364",
      "DOI": "10.1021/ct0502763",
      "volume": "2",
      "author": "Zhao Y.",
      "year": "2006",
      "journal-title": "J. Chem. Theory Comput."
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    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "194101",
      "DOI": "10.1063/1.2370993",
      "volume": "125",
      "author": "Zhao Y.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "215",
      "DOI": "10.1007/s00214-007-0310-x",
      "volume": "120",
      "author": "Zhao Y.",
      "year": "2008",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
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      "DOI": "10.1021/jp066479k",
      "volume": "110",
      "author": "Zhao Y.",
      "year": "2006",
      "journal-title": "J. Phys. Chem. A"
    },
    {
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      "doi-asserted-by": "crossref",
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      "DOI": "10.1021/ct800246v",
      "volume": "4",
      "author": "Zhao Y.",
      "year": "2008",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "117",
      "DOI": "10.1021/jz201525m",
      "volume": "3",
      "author": "Peverati R.",
      "year": "2012",
      "journal-title": "J. Phys. Chem. Lett."
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "2810",
      "DOI": "10.1021/jz201170d",
      "volume": "2",
      "author": "Peverati R.",
      "year": "2011",
      "journal-title": "J. Phys. Chem. Lett."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "400",
      "DOI": "10.1063/1.476577",
      "volume": "109",
      "author": "Voorhis T. V.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "034111",
      "DOI": "10.1063/1.3177061",
      "volume": "131",
      "author": "Johnson E. R.",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "506",
      "DOI": "10.1016/0009-2614(93)80125-9",
      "volume": "209",
      "author": "Gill P. M.",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "730",
      "DOI": "10.1002/jcc.20383",
      "volume": "27",
      "author": "Chien S.-H.",
      "year": "2006",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "1197",
      "DOI": "10.1021/ct800575z",
      "volume": "5",
      "author": "Papajak E.",
      "year": "2009",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "7413",
      "DOI": "10.1103/PhysRevB.59.7413",
      "volume": "59",
      "author": "Hammer B.",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "4020",
      "DOI": "10.1063/1.480951",
      "volume": "112",
      "author": "Becke A. D.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "4976",
      "DOI": "10.1063/1.1543944",
      "volume": "118",
      "author": "Tang K. T.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
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