DOI: 10.1021/ct200352g. Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation

Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation

10.1021/ct200352g

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Maschio, L. (2011). Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation. Journal of Chemical Theory and Computation, 7(9), 2818â2830.

Authors 1

Lorenzo Maschio (first)

References 73 Referenced 54

Werner, H.J.MOLPRO, version 2010.1;University College Cardiff Consultants Limited:Cardiff, Wales, 2010. Seehttp://www.molpro.net(accessed Aug 2011).
TURBOMOLE, V6.2;University of Karlsruhe and Forschungszentrum Karlsruhe GmbH:Karlsruhe, Germany, 2010. Available fromhttp://www.turbomole.com(accessed Aug 2011).
10.1524/zpch.2010.6113 / Z. Phys. Chem. by Doser B. (2010)
10.1063/1.2079967 / J. Chem. Phys. by Lambrecht D. S. (2005)
10.1063/1.2079987 / J. Chem. Phys. by Lambrecht D. S. (2005)
10.1063/1.2347713 / J. Chem. Phys. by Izmaylov A. (2006)
10.1016/0009-2614(93)87156-W / Chem. Phys. Lett. by Feyereisen M. (1993)
10.1007/s00214-009-0608-y / Theor. Chem. Acc. by Pedersen T. B. (2009)
10.1039/b000027m / Phys. Chem. Chem. Phys. by Dunlap B. (2000)
10.1063/1.1564816 / J. Chem. Phys. by Werner H. (2003)
10.1016/0009-2614(83)80703-9 / Chem. Phys. Lett. by Pulay P. (1983)
10.1016/0009-2614(85)85003-X / Chem. Phys. Lett. by Saebø S. (1985)
10.1146/annurev.pc.44.100193.001241 / Annu. Rev. Phys. Chem. by Saebø S. (1993)
10.1063/1.462485 / J. Chem. Phys. by Häser M. (1992)
10.1007/s002140050180 / Theor. Chem. Acc. by Schütz M. (1997)
10.1002/jcc.10152 / J. Comput. Chem. by Mitin A. (2003)
10.1021/jp031142t / J. Phys. Chem. A by Aikens C. (2004)
10.1002/jcc.20343 / J. Comput. Chem. by Fossgard E. (2006)
10.1002/jcc.20348 / J. Comput. Chem. by Ishimura K. (2006)
10.1021/ct600188k / J. Chem. Theory Comput. by Nielsen I. M. B. (2007)
10.1063/1.2920482 / J. Chem. Phys. by Lotrich V. (2008)
10.1021/ct800142f / J. Chem. Theory Comput. by Janowski T. (2008)
10.1021/ct700152c / J. Chem. Theory Comput. by Harding M. E. (2008)
10.1002/qua.22068 / Int. J. Quantum Chem. by Katouda M. (2009)
10.1063/1.1414369 / J. Chem. Phys. by Ayala P. (2001)
10.1103/PhysRevB.46.6700 / Phys. Rev. B by Stoll H. (1992)
10.1016/j.physrep.2006.01.003 / Phys. Rep. by Paulus B. (2006)
10.1063/1.1857479 / J. Chem. Phys. by Pisani C. (2005)
10.1039/b613676a / Phys. Chem. Chem. Phys. by Manby F. (2006)
10.1063/1.3021077 / J. Chem. Phys. by Hirata S. (2008)
10.1063/1.3126249 / J. Chem. Phys. by Marsman M. (2009)
10.1063/1.3466765 / J. Chem. Phys. by Gruneis A. (2010)
10.1103/PhysRevLett.101.183005 / Phys. Rev. Lett. by Hermann A. (2008)
10.1016/j.cplett.2008.11.043 / Chem. Phys. Lett. by Halo M. (2009)
10.1002/jcc.20975 / J. Comput. Chem. by Pisani C. (2008)
Pisani, C.; Casassa, S.; Maschio, L.; Schütz, M.; Usvyat, D.CRYSCOR09. Seewww.cryscor.unito.it(accessed Aug 2011).
Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Doll, K.; Harrison, N. M.; Civalleri, B.; Bush, I. J.; D’Arco, P.; Llunell, M.CRYSTAL09 User’s Manual.http://www.crystal.unito.it/Manuals/crystal09.pdf(accessed Aug 2011).
10.1524/zkri.220.5.571.65065 / Z. Kristallogr. by Dovesi R. (2005)
10.1063/1.1330207 / J. Chem. Phys. by Schütz M. (2001)
10.1063/1.479957 / J. Chem. Phys. by Schütz M. (1999)
10.1063/1.1415745 / J. Chem. Phys. by Zicovich-Wilson C. (2001)
10.1007/s00214-006-0119-z / Theor. Chem. Acc. by Casassa S. (2006)
10.1103/PhysRevB.78.073102 / Phys. Rev. B by Maschio L. (2008)
10.1039/c002580a / CrystEngComm by Maschio L. (2010)
10.1063/1.3372800 / J. Chem. Phys. by Maschio L. (2010)
10.1103/PhysRevB.81.165108 / Phys. Rev. B by Erba A. (2010)
10.1063/1.3517868 / J. Chem. Phys. by Martinez-Casado R. (2011)
10.1039/c0cp01687j / Phys. Chem. Chem. Phys. by Halo M. (2011)
10.1103/PhysRevB.83.035117 / Phys. Rev. B by Halo M. (2011)
10.1063/1.3553206 / J. Chem. Phys. by Erba A. (2011)
10.1103/PhysRevB.83.125208 / Phys. Rev. B by Erba A. (2011)
{'key': 'ref52/cit52', 'first-page': '29', 'volume-title': 'Accurate Condensed-Phase Quantum Chemistry', 'author': 'Schütz M.', 'year': '2010'} / Accurate Condensed-Phase Quantum Chemistry by Schütz M. (2010)
10.1002/jcc.20348 / J. Comput. Chem. by Ishimura K. (2006)
10.1002/jcc.10071 / J. Comput. Chem. by Baker J. (2002)
10.1063/1.1650304 / J. Chem. Phys. by Nakao Y. (2004)
10.1039/b515355g / Phys. Chem. Chem. Phys. by Hättig C. (2006)
10.1093/comjnl/bxm097 / Comput. J. by Shutler P. M. E. (2008)
10.1016/0021-9991(73)90085-5 / J. Comput. Phys. by Yoshimine M. (1973)
10.1002/jcc.20630 / J. Comput. Chem. by Ford A. R. (2006)
10.1103/PhysRevB.76.075101 / Phys. Rev. B by Maschio L. (2007)
10.1137/1.9780898719642 / ScaLAPACK User’s Guide by Blackford L. S. (1997)
10.1016/S0009-2614(98)00491-6 / Chem. Phys. Lett. by Hetzer G. (1998)
Helgaker, T.; Jørgensen, P.; Olsen, J.Molecular Electronic-Structure Theory;Wiley:New York, 2000; pp410–416. (10.1002/9781119019572)
10.1103/PhysRevLett.87.163001 / Phys. Rev. Lett. by Manby F. (2001)
10.1039/b803274m / Phys. Chem. Chem. Phys. by Izmaylov A. (2008)
10.1002/jcc.540140615 / J. Comput. Chem. by Boughton J. W. (1993)
10.1002/cphc.200800389 / ChemPhysChem by Tanskanen J. (2008)
10.1063/1.462569 / J. Chem. Phys. by Kendall R. (1992)
10.1039/c000009d / Phys. Chem. Chem. Phys. by Rimola A. (2010)
10.1039/B603150C / CrystEngComm by Civalleri B. (2006)
10.1021/ja8099079 / J. Am. Chem. Soc. by Sillar K. (2009)
10.1021/jp0776762 / J. Phys. Chem. A by Vogt L. (2008)
10.1109/TVCG.2006.115 / IEEE Trans. Visualization Comput. Graphics by Tarini M. (2006)

Dates

Type	When
Created	14 years, 1 month ago (Aug. 1, 2011, 4:58 p.m.)
Deposited	2 years, 4 months ago (April 5, 2023, 5:54 a.m.)
Indexed	1 year, 10 months ago (Oct. 10, 2023, 4:25 p.m.)
Issued	14 years ago (Aug. 19, 2011)
Published	14 years ago (Aug. 19, 2011)
Published Online	14 years ago (Aug. 19, 2011)
Published Print	13 years, 11 months ago (Sept. 13, 2011)

Funders 0

None

BibTeX

@article{Maschio_2011, title={Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation}, volume={7}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct200352g}, DOI={10.1021/ct200352g}, number={9}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Maschio, Lorenzo}, year={2011}, month=aug, pages={2818–2830} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2023,
        10,
        10
      ]
    ],
    "date-time": "2023-10-10T20:25:23Z",
    "timestamp": 1696969523814
  },
  "reference-count": 73,
  "publisher": "American Chemical Society (ACS)",
  "issue": "9",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2011,
        9,
        13
      ]
    ]
  },
  "DOI": "10.1021/ct200352g",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2011,
        8,
        1
      ]
    ],
    "date-time": "2011-08-01T20:58:25Z",
    "timestamp": 1312232305000
  },
  "page": "2818-2830",
  "source": "Crossref",
  "is-referenced-by-count": 54,
  "title": "Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation",
  "prefix": "10.1021",
  "volume": "7",
  "author": [
    {
      "given": "Lorenzo",
      "family": "Maschio",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Dipartimento di Chimica IFM and Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Universit\u00e0 di Torino, via P. Giuria 5, I-10125 Torino, Italy"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2011,
        8,
        19
      ]
    ]
  },
  "reference": [
    {
      "key": "ref1/cit1",
      "unstructured": "Werner, H.J.MOLPRO, version 2010.1;University College Cardiff Consultants Limited:Cardiff, Wales, 2010. Seehttp://www.molpro.net(accessed Aug 2011)."
    },
    {
      "key": "ref2/cit2",
      "unstructured": "TURBOMOLE, V6.2;University of Karlsruhe and Forschungszentrum Karlsruhe GmbH:Karlsruhe, Germany, 2010. Available fromhttp://www.turbomole.com(accessed Aug 2011)."
    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "crossref",
      "first-page": "397",
      "DOI": "10.1524/zpch.2010.6113",
      "volume": "224",
      "author": "Doser B.",
      "year": "2010",
      "journal-title": "Z. Phys. Chem."
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "crossref",
      "first-page": "184101",
      "DOI": "10.1063/1.2079967",
      "volume": "123",
      "author": "Lambrecht D. S.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "184102",
      "DOI": "10.1063/1.2079987",
      "volume": "123",
      "author": "Lambrecht D. S.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "104103",
      "DOI": "10.1063/1.2347713",
      "volume": "125",
      "author": "Izmaylov A.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "359",
      "DOI": "10.1016/0009-2614(93)87156-W",
      "volume": "208",
      "author": "Feyereisen M.",
      "year": "1993",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1007/s00214-009-0608-y",
      "volume": "124",
      "author": "Pedersen T. B.",
      "year": "2009",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "2113",
      "DOI": "10.1039/b000027m",
      "volume": "2",
      "author": "Dunlap B.",
      "year": "2000",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "8149",
      "DOI": "10.1063/1.1564816",
      "volume": "118",
      "author": "Werner H.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "151",
      "DOI": "10.1016/0009-2614(83)80703-9",
      "volume": "100",
      "author": "Pulay P.",
      "year": "1983",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "13",
      "DOI": "10.1016/0009-2614(85)85003-X",
      "volume": "113",
      "author": "Saeb\u00f8 S.",
      "year": "1985",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "213",
      "DOI": "10.1146/annurev.pc.44.100193.001241",
      "volume": "44",
      "author": "Saeb\u00f8 S.",
      "year": "1993",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "489",
      "DOI": "10.1063/1.462485",
      "volume": "96",
      "author": "H\u00e4ser M.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "13",
      "DOI": "10.1007/s002140050180",
      "volume": "95",
      "author": "Sch\u00fctz M.",
      "year": "1997",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "154",
      "DOI": "10.1002/jcc.10152",
      "volume": "24",
      "author": "Mitin A.",
      "year": "2003",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "3103",
      "DOI": "10.1021/jp031142t",
      "volume": "108",
      "author": "Aikens C.",
      "year": "2004",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "326",
      "DOI": "10.1002/jcc.20343",
      "volume": "27",
      "author": "Fossgard E.",
      "year": "2006",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "407",
      "DOI": "10.1002/jcc.20348",
      "volume": "27",
      "author": "Ishimura K.",
      "year": "2006",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "71",
      "DOI": "10.1021/ct600188k",
      "volume": "3",
      "author": "Nielsen I. M. B.",
      "year": "2007",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "194104",
      "DOI": "10.1063/1.2920482",
      "volume": "128",
      "author": "Lotrich V.",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "1585",
      "DOI": "10.1021/ct800142f",
      "volume": "4",
      "author": "Janowski T.",
      "year": "2008",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "64",
      "DOI": "10.1021/ct700152c",
      "volume": "4",
      "author": "Harding M. E.",
      "year": "2008",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "2121",
      "DOI": "10.1002/qua.22068",
      "volume": "109",
      "author": "Katouda M.",
      "year": "2009",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "9698",
      "DOI": "10.1063/1.1414369",
      "volume": "115",
      "author": "Ayala P.",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "6700",
      "DOI": "10.1103/PhysRevB.46.6700",
      "volume": "46",
      "author": "Stoll H.",
      "year": "1992",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/j.physrep.2006.01.003",
      "volume": "428",
      "author": "Paulus B.",
      "year": "2006",
      "journal-title": "Phys. Rep."
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "094113",
      "DOI": "10.1063/1.1857479",
      "volume": "122",
      "author": "Pisani C.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "5178",
      "DOI": "10.1039/b613676a",
      "volume": "8",
      "author": "Manby F.",
      "year": "2006",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "204104",
      "DOI": "10.1063/1.3021077",
      "volume": "129",
      "author": "Hirata S.",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "184103",
      "DOI": "10.1063/1.3126249",
      "volume": "130",
      "author": "Marsman M.",
      "year": "2009",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "074107",
      "DOI": "10.1063/1.3466765",
      "volume": "133",
      "author": "Gruneis A.",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "183005",
      "DOI": "10.1103/PhysRevLett.101.183005",
      "volume": "101",
      "author": "Hermann A.",
      "year": "2008",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "294",
      "DOI": "10.1016/j.cplett.2008.11.043",
      "volume": "467",
      "author": "Halo M.",
      "year": "2009",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "2113",
      "DOI": "10.1002/jcc.20975",
      "volume": "29",
      "author": "Pisani C.",
      "year": "2008",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref36/cit36",
      "unstructured": "Pisani, C.; Casassa, S.; Maschio, L.; Sch\u00fctz, M.; Usvyat, D.CRYSCOR09. Seewww.cryscor.unito.it(accessed Aug 2011)."
    },
    {
      "key": "ref37/cit37",
      "unstructured": "Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Doll, K.; Harrison, N. M.; Civalleri, B.; Bush, I. J.; D\u2019Arco, P.; Llunell, M.CRYSTAL09 User\u2019s Manual.http://www.crystal.unito.it/Manuals/crystal09.pdf(accessed Aug 2011)."
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "571",
      "DOI": "10.1524/zkri.220.5.571.65065",
      "volume": "220",
      "author": "Dovesi R.",
      "year": "2005",
      "journal-title": "Z. Kristallogr."
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "661",
      "DOI": "10.1063/1.1330207",
      "volume": "114",
      "author": "Sch\u00fctz M.",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "5691",
      "DOI": "10.1063/1.479957",
      "volume": "111",
      "author": "Sch\u00fctz M.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref41/cit41",
      "doi-asserted-by": "crossref",
      "first-page": "9708",
      "DOI": "10.1063/1.1415745",
      "volume": "115",
      "author": "Zicovich-Wilson C.",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "726",
      "DOI": "10.1007/s00214-006-0119-z",
      "volume": "116",
      "author": "Casassa S.",
      "year": "2006",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "crossref",
      "first-page": "73102",
      "DOI": "10.1103/PhysRevB.78.073102",
      "volume": "78",
      "author": "Maschio L.",
      "year": "2008",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "2429",
      "DOI": "10.1039/c002580a",
      "volume": "12",
      "author": "Maschio L.",
      "year": "2010",
      "journal-title": "CrystEngComm"
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "134706",
      "DOI": "10.1063/1.3372800",
      "volume": "132",
      "author": "Maschio L.",
      "year": "2010",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "165108",
      "DOI": "10.1103/PhysRevB.81.165108",
      "volume": "81",
      "author": "Erba A.",
      "year": "2010",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "014706",
      "DOI": "10.1063/1.3517868",
      "volume": "134",
      "author": "Martinez-Casado R.",
      "year": "2011",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref48/cit48",
      "doi-asserted-by": "crossref",
      "first-page": "4434",
      "DOI": "10.1039/c0cp01687j",
      "volume": "13",
      "author": "Halo M.",
      "year": "2011",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "035117",
      "DOI": "10.1103/PhysRevB.83.035117",
      "volume": "83",
      "author": "Halo M.",
      "year": "2011",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "074502",
      "DOI": "10.1063/1.3553206",
      "volume": "134",
      "author": "Erba A.",
      "year": "2011",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "125208",
      "DOI": "10.1103/PhysRevB.83.125208",
      "volume": "83",
      "author": "Erba A.",
      "year": "2011",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref52/cit52",
      "first-page": "29",
      "volume-title": "Accurate Condensed-Phase Quantum Chemistry",
      "author": "Sch\u00fctz M.",
      "year": "2010"
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "407",
      "DOI": "10.1002/jcc.20348",
      "volume": "27",
      "author": "Ishimura K.",
      "year": "2006",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "1150",
      "DOI": "10.1002/jcc.10071",
      "volume": "23",
      "author": "Baker J.",
      "year": "2002",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "6375",
      "DOI": "10.1063/1.1650304",
      "volume": "120",
      "author": "Nakao Y.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref56/cit56",
      "doi-asserted-by": "crossref",
      "first-page": "1159",
      "DOI": "10.1039/b515355g",
      "volume": "8",
      "author": "H\u00e4ttig C.",
      "year": "2006",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref57/cit57",
      "doi-asserted-by": "crossref",
      "first-page": "451",
      "DOI": "10.1093/comjnl/bxm097",
      "volume": "51",
      "author": "Shutler P. M. E.",
      "year": "2008",
      "journal-title": "Comput. J."
    },
    {
      "key": "ref58/cit58",
      "doi-asserted-by": "crossref",
      "first-page": "449",
      "DOI": "10.1016/0021-9991(73)90085-5",
      "volume": "11",
      "author": "Yoshimine M.",
      "year": "1973",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "ref59/cit59",
      "doi-asserted-by": "crossref",
      "first-page": "1215",
      "DOI": "10.1002/jcc.20630",
      "volume": "28",
      "author": "Ford A. R.",
      "year": "2006",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "crossref",
      "first-page": "75101",
      "DOI": "10.1103/PhysRevB.76.075101",
      "volume": "76",
      "author": "Maschio L.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref61/cit61",
      "doi-asserted-by": "crossref",
      "DOI": "10.1137/1.9780898719642",
      "volume-title": "ScaLAPACK User\u2019s Guide",
      "author": "Blackford L. S.",
      "year": "1997"
    },
    {
      "key": "ref62/cit62",
      "doi-asserted-by": "crossref",
      "first-page": "143",
      "DOI": "10.1016/S0009-2614(98)00491-6",
      "volume": "290",
      "author": "Hetzer G.",
      "year": "1998",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref63/cit63",
      "doi-asserted-by": "crossref",
      "unstructured": "Helgaker, T.; J\u00f8rgensen, P.; Olsen, J.Molecular Electronic-Structure Theory;Wiley:New York, 2000; pp410\u2013416.",
      "DOI": "10.1002/9781119019572"
    },
    {
      "key": "ref64/cit64",
      "doi-asserted-by": "crossref",
      "first-page": "163001",
      "DOI": "10.1103/PhysRevLett.87.163001",
      "volume": "87",
      "author": "Manby F.",
      "year": "2001",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref65/cit65",
      "doi-asserted-by": "crossref",
      "first-page": "3421",
      "DOI": "10.1039/b803274m",
      "volume": "10",
      "author": "Izmaylov A.",
      "year": "2008",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref66/cit66",
      "doi-asserted-by": "crossref",
      "first-page": "736",
      "DOI": "10.1002/jcc.540140615",
      "volume": "14",
      "author": "Boughton J. W.",
      "year": "1993",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref67/cit67",
      "doi-asserted-by": "crossref",
      "first-page": "2390",
      "DOI": "10.1002/cphc.200800389",
      "volume": "9",
      "author": "Tanskanen J.",
      "year": "2008",
      "journal-title": "ChemPhysChem"
    },
    {
      "key": "ref68/cit68",
      "doi-asserted-by": "crossref",
      "first-page": "6796",
      "DOI": "10.1063/1.462569",
      "volume": "96",
      "author": "Kendall R.",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref69/cit69",
      "doi-asserted-by": "crossref",
      "first-page": "6357",
      "DOI": "10.1039/c000009d",
      "volume": "12",
      "author": "Rimola A.",
      "year": "2010",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref70/cit70",
      "doi-asserted-by": "crossref",
      "first-page": "364",
      "DOI": "10.1039/B603150C",
      "volume": "8",
      "author": "Civalleri B.",
      "year": "2006",
      "journal-title": "CrystEngComm"
    },
    {
      "key": "ref71/cit71",
      "doi-asserted-by": "crossref",
      "first-page": "4143",
      "DOI": "10.1021/ja8099079",
      "volume": "131",
      "author": "Sillar K.",
      "year": "2009",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref72/cit72",
      "doi-asserted-by": "crossref",
      "first-page": "2049",
      "DOI": "10.1021/jp0776762",
      "volume": "112",
      "author": "Vogt L.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref73/cit73",
      "doi-asserted-by": "crossref",
      "first-page": "1237",
      "DOI": "10.1109/TVCG.2006.115",
      "volume": "12",
      "author": "Tarini M.",
      "year": "2006",
      "journal-title": "IEEE Trans. Visualization Comput. Graphics"
    }
  ],
  "container-title": "Journal of Chemical Theory and Computation",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/ct200352g",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        4,
        5
      ]
    ],
    "date-time": "2023-04-05T09:54:04Z",
    "timestamp": 1680688444000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/ct200352g"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2011,
        8,
        19
      ]
    ]
  },
  "references-count": 73,
  "journal-issue": {
    "issue": "9",
    "published-print": {
      "date-parts": [
        [
          2011,
          9,
          13
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/ct200352g"
  ],
  "URL": "http://dx.doi.org/10.1021/ct200352g",
  "relation": {},
  "ISSN": [
    "1549-9618",
    "1549-9626"
  ],
  "subject": [],
  "container-title-short": "J. Chem. Theory Comput.",
  "published": {
    "date-parts": [
      [
        2011,
        8,
        19
      ]
    ]
  }
}