DOI: 10.1021/ct900348b. Gaussian Multipole Model (GMM)

10.1021/ct900348b

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Elking, D. M., Cisneros, G. A., Piquemal, J.-P., Darden, T. A., & Pedersen, L. G. (2009). Gaussian Multipole Model (GMM). Journal of Chemical Theory and Computation, 6(1), 190â202.

Authors 5

Dennis M. Elking (first)
G. Andrés Cisneros (additional)
Jean-Philip Piquemal (additional)
Thomas A. Darden (additional)
Lee G. Pedersen (additional)

References 83 Referenced 80

10.1016/0301-0104(81)85176-2 / Chem. Phys. by Thole B. T. (1981)
10.1002/jcc.20574 / J. Comput. Chem. by Elking D. M. (2007)
10.1063/1.1598191 / J. Chem. Phys. by Lamoureux G. (2003)
10.1063/1.468398 / J. Chem. Phys. by Rick S. W. (1994)
10.1021/jp984498r / J. Phys. Chem. by Stern H. A. (1999)
10.1021/jp072687g / J. Phys. Chem. A by Piquemal J.-P. (2007)
10.1002/jcc.10355 / J. Comput. Chem. by Patel S. (2004)
10.1002/jcc.20077 / J. Comput. Chem. by Patel S. (2004)
10.1021/jp0301103 / J. Phys. Chem. A by Kaminski G. A. (2004)
10.1021/ct700134r / J. Chem. Theory Comput. by Gresh N. (2007)
10.1002/jcc.540160705 / J. Comput. Chem. by Gresh N. (1995)
10.1021/ct7000182 / J. Chem. Theory Comput. by Piquemal J-P (2007)
10.1021/jp027815+ / J. Phys. Chem. B by Ren P. (2003)
10.1002/jcc.10127 / J. Comput. Chem. by Ren P. (2002)
10.1021/ja037005r / J. Am. Chem. Soc. by Grossfield A. (2003)
10.1063/1.2234774 / J. Chem. Phys. by Piquemal J.-P. (2006)
10.1063/1.2710252 / J. Chem. Phys. by Iuchi S. (2007)
10.1063/1.2759484 / J. Chem. Phys. by Paesani F. (2007)
10.1063/1.1461811 / J. Chem. Phys. by Wang F. (2002)
10.1021/jp068505k / J. Phys. Chem. B by Jiang H. (2007)
10.1016/0009-2614(95)00389-L / Chem. Phys. Lett. by Koch U. (1995)
10.1039/ft9969201701 / J. Chem. Soc., Faraday Trans. by Koch U. (1996)
10.1021/jp0023213 / J. Phys. Chem. B by Cho K. (2001)
10.1063/1.2948966 / J. Chem. Phys. by Mankoo P. (2008)
{'key': 'ref25/cit25', 'volume-title': 'The Theory of Intermolecular Forces', 'author': 'Stone A. J.', 'year': '2000'} / The Theory of Intermolecular Forces by Stone A. J. (2000)
10.1016/0009-2614(81)85452-8 / Chem. Phys. Lett. by Stone A. J. (1981)
10.1063/1.454705 / J. Chem. Phys. by Vigné-Maeder F. (1998)
10.1021/cr00036a002 / Chem. Rev. by Náray-Szabó G (1995)
10.1002/jcc.10236 / J. Comput. Chem. by Ángyán J. G. (2003)
10.1021/jp040683v / J. Phys. Chem. A by Qian W. (2005)
10.1063/1.481370 / J. Chem. Phys. by Freitag M. A. (2000)
10.1021/jp035748t / J. Phys. Chem. A by Piquemal J-P (2003)
10.1002/qua.21675 / Int. J. Quantum Chem. by Cisneros G. A. (2008)
10.1080/00268970802712449 / Mol. Phys. by Slipchenko L. V (2009)
10.1016/S0167-7322(01)00329-4 / J. Mol. Liq. by Chelli R. (2002)
10.1063/1.2075107 / J. Chem. Phys. by Masia M. (2005)
10.1063/1.1940033 / J. Chem. Phys. by Paricaud P. (2005)
10.1080/00268979300101481 / Mol. Phys. by Wheatley R. J. (1993)
10.1002/jcc.540151102 / J. Comput. Chem. by Wheatley R. J. (1994)
10.1016/S0065-2199(08)60265-1 / Adv. At. Mol. Phys. by Hall G. G. (1985)
10.1007/BF00551355 / Theor. Chim. Acta by Martin D. (1981)
10.1063/1.2821745 / J. Chem. Phys. by Giese T. J. (2008)
Hobson, E. W.The Theory of Spherical and Ellipsoidal Harmonics;Chelsea:New York, 1955, pp93.
10.1063/1.523640 / J. Math. Phys. by Bayman B. F. (1978)
10.1088/0953-4075/28/24/003 / J. Phys. B: At. Mol. Opt. Phys. by Chakrabarti S. (1995)
Helgaker, T.; Jorgensen, P.; Olsen, J.Molecular Electronic-Structure Theory;Wiley:Chichester, U.K., 2004, pp.337−424.
Arken, G. B.Mathematical Methods for Physicists,5thed.Academic Press:San Diego, CA, 2000, pp693−765.
10.1063/1.1947192 / J. Chem. Phys. by Cisneros G. A. (2005)
10.1063/1.2363374 / J. Chem. Phys. by Cisneros G. A. (2006)
10.1063/1.2173256 / J. Chem. Phys. by Piquemal J.-P. (2006)
{'key': 'ref51/cit51', 'first-page': '137', 'volume-title': 'Electrostatics Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications, for the Book Series: Challenges and Advances in Computational Chemistry and Physics', 'volume': '7', 'author': 'Cisneros G. A.', 'year': '2009'} / Electrostatics Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications, for the Book Series: Challenges and Advances in Computational Chemistry and Physics by Cisneros G. A. (2009)
10.1063/1.438313 / J. Chem. Phys. by Dunlap B. I. (1979)
10.1063/1.471224 / J. Chem. Phys. by Köster A. M. (1996)
10.1063/1.1571519 / J. Chem. Phys. by Köster A. M. (2003)
10.1016/0009-2614(95)00621-A / Chem. Phys. Lett. by Eichkorn K. (1995)
10.1073/pnas.0408475102 / Proc. Natl. Acad. Sci. U.S.A. by Jung Y (2005)
10.1021/jp074817r / J. Phys. Chem. A by Cisneros G. A. (2007)
10.1063/1.1672392 / J. Chem. Phys. by Hehre W. J. (1969)
10.1063/1.1672702 / J. Chem. Phys. by Stewart R. F. (1970)
10.1021/ct600295n / J. Chem. Theory Comput. by Hu H (2007)
10.1080/00268979000100371 / Mol. Phys. by Wheatley R. J. (1990)
10.1021/jp002400e / J. Phys. Chem. A by Mitchell J. B. O. (2000)
10.1103/PhysRevA.42.1127 / Phys. Rev. A: At., Mol., Opt. Phys. by Dunlap B. I. (1990)
10.1002/1097-461X(2001)81:6<373::AID-QUA1007>3.0.CO;2-3 / Int. J. Quantum Chem. by Dunlap B. I. (2001)
10.1063/1.1528935 / J. Chem. Phys. by Dunlap B. I. (2003)
10.1063/1.480229 / J. Chem. Phys. by Choi C. H. (1999)
10.1063/1.1324708 / J. Chem. Phys. by Toukmaji A. (2000)
10.1063/1.1630791 / J. Chem. Phys. by Sagui C. (2004)
Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; Wang, D.; Apra, E.; Windus, T. L.; Hammond, J.; Nichols, P.; Hirata, S.; Hackler, M. T.; Zhao, Y.; Fan, P.D.; Harrison, R. J.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Wu, Q.; Van Voorhis, T.; Auer, A. A.; Nooijen, M.; Brown, E.; Cisneros, G.; Fann, G. I.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J. A.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Pollack, L.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z.NWChem, A Computational Chemistry Package for Parallel Computers, version5.1(a modified version);Pacific Northwest National Laboratory:Richland, WA, 2007.
10.1016/S0010-4655(00)00065-5 / Comput. Phys. Commun. by Kendall R. A. (2000)
Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T.Numerical Recipes in C: The Art of Scientific Computing,2nded.Cambridge University Press:Cambridge, 1992; p.683.
Frisch, M. J; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A.Gaussian 03, Revision C.02;Gaussian, Inc.:Wallingford, CT, 2004.
10.1002/jcc.540110311 / J. Comput. Chem. by Breneman C. M. (1990)
10.1063/1.447215 / J. Chem. Phys. by Bagus P. S. (1984)
10.1002/jcc.20242 / J. Comput. Chem. by Piquemal J.-P. (2005)
{'key': 'ref76/cit76', 'volume-title': 'HONDO95.3', 'author': 'Dupuis M.', 'year': '1995'} / HONDO95.3 by Dupuis M. (1995)
10.1016/0009-2614(87)80143-4 / Chem. Phys. Lett. by Stevens W. J (1987)
10.1021/jp960694r / J. Phys. Chem. by Chen W. (1996)
10.1002/jcc.540141112 / J. Comput. Chem. by Schmidt M. W. (1993)
10.1016/0021-9991(78)90092-X / J. Comp. Phys. by McMurchie L. E. (1978)
10.1007/s10910-006-9093-x / J. Math. Chem. by Özdoǧan T. (2006)
10.1063/1.1408302 / J. Chem. Phys. by Tschumper G. S. (2002)
10.1039/b205307a / Phys. Chem. Chem. Phys. by van Duijneveldt-van de (2003)

Dates

Type	When
Created	15 years, 9 months ago (Nov. 23, 2009, 2:02 p.m.)
Deposited	2 years, 5 months ago (March 15, 2023, 1:14 a.m.)
Indexed	1 month, 4 weeks ago (July 2, 2025, 12:19 p.m.)
Issued	15 years, 9 months ago (Nov. 23, 2009)
Published	15 years, 9 months ago (Nov. 23, 2009)
Published Online	15 years, 9 months ago (Nov. 23, 2009)
Published Print	15 years, 7 months ago (Jan. 12, 2010)

Funders 0

None

BibTeX

@article{Elking_2009, title={Gaussian Multipole Model (GMM)}, volume={6}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct900348b}, DOI={10.1021/ct900348b}, number={1}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Elking, Dennis M. and Cisneros, G. Andrés and Piquemal, Jean-Philip and Darden, Thomas A. and Pedersen, Lee G.}, year={2009}, month=nov, pages={190–202} }

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      "first-page": "341",
      "DOI": "10.1016/0301-0104(81)85176-2",
      "volume": "59",
      "author": "Thole B. T.",
      "year": "1981",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "ref2/cit2",
      "doi-asserted-by": "crossref",
      "first-page": "1261",
      "DOI": "10.1002/jcc.20574",
      "volume": "28",
      "author": "Elking D. M.",
      "year": "2007",
      "journal-title": "J. Comput. Chem."
    },
    {
      "issue": "10",
      "key": "ref3/cit3",
      "doi-asserted-by": "crossref",
      "first-page": "5185",
      "DOI": "10.1063/1.1598191",
      "volume": "119",
      "author": "Lamoureux G.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "7",
      "key": "ref4/cit4",
      "doi-asserted-by": "crossref",
      "first-page": "6141",
      "DOI": "10.1063/1.468398",
      "volume": "101",
      "author": "Rick S. W.",
      "year": "1994",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "4730",
      "DOI": "10.1021/jp984498r",
      "volume": "103",
      "author": "Stern H. A.",
      "year": "1999",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "8170",
      "DOI": "10.1021/jp072687g",
      "volume": "111",
      "author": "Piquemal J.-P.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1002/jcc.10355",
      "volume": "25",
      "author": "Patel S.",
      "year": "2004",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "1504",
      "DOI": "10.1002/jcc.20077",
      "volume": "25",
      "author": "Patel S.",
      "year": "2004",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "621",
      "DOI": "10.1021/jp0301103",
      "volume": "108",
      "author": "Kaminski G. A.",
      "year": "2004",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "1960",
      "DOI": "10.1021/ct700134r",
      "volume": "3",
      "author": "Gresh N.",
      "year": "2007",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "856",
      "DOI": "10.1002/jcc.540160705",
      "volume": "16",
      "author": "Gresh N.",
      "year": "1995",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "824",
      "DOI": "10.1021/ct7000182",
      "volume": "3",
      "author": "Piquemal J-P",
      "year": "2007",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "5933",
      "DOI": "10.1021/jp027815+",
      "volume": "107",
      "author": "Ren P.",
      "year": "2003",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "1497",
      "DOI": "10.1002/jcc.10127",
      "volume": "23",
      "author": "Ren P.",
      "year": "2002",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "crossref",
      "first-page": "15671",
      "DOI": "10.1021/ja037005r",
      "volume": "125",
      "author": "Grossfield A.",
      "year": "2003",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "crossref",
      "first-page": "054511",
      "DOI": "10.1063/1.2234774",
      "volume": "125",
      "author": "Piquemal J.-P.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "crossref",
      "first-page": "124505",
      "DOI": "10.1063/1.2710252",
      "volume": "126",
      "author": "Iuchi S.",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "7",
      "key": "ref18/cit18",
      "doi-asserted-by": "crossref",
      "first-page": "074506\u2212074515",
      "DOI": "10.1063/1.2759484",
      "volume": "127",
      "author": "Paesani F.",
      "year": "2007",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "6973",
      "DOI": "10.1063/1.1461811",
      "volume": "116",
      "author": "Wang F.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "6486",
      "DOI": "10.1021/jp068505k",
      "volume": "111",
      "author": "Jiang H.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "first-page": "253",
      "DOI": "10.1016/0009-2614(95)00389-L",
      "volume": "2",
      "author": "Koch U.",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "issue": "10",
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "1701",
      "DOI": "10.1039/ft9969201701",
      "volume": "92",
      "author": "Koch U.",
      "year": "1996",
      "journal-title": "J. Chem. Soc., Faraday Trans."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "3624",
      "DOI": "10.1021/jp0023213",
      "volume": "105",
      "author": "Cho K.",
      "year": "2001",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "034504\u2212034509",
      "DOI": "10.1063/1.2948966",
      "volume": "129",
      "author": "Mankoo P.",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref25/cit25",
      "volume-title": "The Theory of Intermolecular Forces",
      "author": "Stone A. J.",
      "year": "2000"
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "233",
      "DOI": "10.1016/0009-2614(81)85452-8",
      "volume": "83",
      "author": "Stone A. J.",
      "year": "1981",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "4934",
      "DOI": "10.1063/1.454705",
      "volume": "88",
      "author": "Vign\u00e9-Maeder F.",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "4",
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "829",
      "DOI": "10.1021/cr00036a002",
      "volume": "95",
      "author": "N\u00e1ray-Szab\u00f3 G",
      "year": "1995",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "997",
      "DOI": "10.1002/jcc.10236",
      "volume": "24",
      "author": "\u00c1ngy\u00e1n J. G.",
      "year": "2003",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "5608",
      "DOI": "10.1021/jp040683v",
      "volume": "109",
      "author": "Qian W.",
      "year": "2005",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "issue": "17",
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "7300",
      "DOI": "10.1063/1.481370",
      "volume": "112",
      "author": "Freitag M. A.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "10353",
      "DOI": "10.1021/jp035748t",
      "volume": "107",
      "author": "Piquemal J-P",
      "year": "2003",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "1905",
      "DOI": "10.1002/qua.21675",
      "volume": "108",
      "author": "Cisneros G. A.",
      "year": "2008",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "999",
      "DOI": "10.1080/00268970802712449",
      "volume": "107",
      "author": "Slipchenko L. V",
      "year": "2009",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "87",
      "DOI": "10.1016/S0167-7322(01)00329-4",
      "volume": "96",
      "author": "Chelli R.",
      "year": "2002",
      "journal-title": "J. Mol. Liq."
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "164505",
      "DOI": "10.1063/1.2075107",
      "volume": "123",
      "author": "Masia M.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "244511",
      "DOI": "10.1063/1.1940033",
      "volume": "122",
      "author": "Paricaud P.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "597",
      "DOI": "10.1080/00268979300101481",
      "volume": "79",
      "author": "Wheatley R. J.",
      "year": "1993",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "1187",
      "DOI": "10.1002/jcc.540151102",
      "volume": "15",
      "author": "Wheatley R. J.",
      "year": "1994",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "41",
      "DOI": "10.1016/S0065-2199(08)60265-1",
      "volume": "20",
      "author": "Hall G. G.",
      "year": "1985",
      "journal-title": "Adv. At. Mol. Phys."
    },
    {
      "key": "ref41/cit41",
      "doi-asserted-by": "crossref",
      "first-page": "281",
      "DOI": "10.1007/BF00551355",
      "volume": "59",
      "author": "Martin D.",
      "year": "1981",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "issue": "6",
      "key": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "064104\u22126",
      "DOI": "10.1063/1.2821745",
      "volume": "128",
      "author": "Giese T. J.",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref43/cit43",
      "unstructured": "Hobson, E. W.The Theory of Spherical and Ellipsoidal Harmonics;Chelsea:New York, 1955, pp93."
    },
    {
      "key": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "2558",
      "DOI": "10.1063/1.523640",
      "volume": "19",
      "author": "Bayman B. F.",
      "year": "1978",
      "journal-title": "J. Math. Phys."
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "L769",
      "DOI": "10.1088/0953-4075/28/24/003",
      "volume": "28",
      "author": "Chakrabarti S.",
      "year": "1995",
      "journal-title": "J. Phys. B: At. Mol. Opt. Phys."
    },
    {
      "key": "ref46/cit46",
      "unstructured": "Helgaker, T.; Jorgensen, P.; Olsen, J.Molecular Electronic-Structure Theory;Wiley:Chichester, U.K., 2004, pp.337\u2212424."
    },
    {
      "key": "ref47/cit47",
      "unstructured": "Arken, G. B.Mathematical Methods for Physicists,5thed.Academic Press:San Diego, CA, 2000, pp693\u2212765."
    },
    {
      "key": "ref48/cit48",
      "doi-asserted-by": "crossref",
      "first-page": "044109\u2212044110",
      "DOI": "10.1063/1.1947192",
      "volume": "123",
      "author": "Cisneros G. A.",
      "year": "2005",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "18",
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "184101",
      "DOI": "10.1063/1.2363374",
      "volume": "125",
      "author": "Cisneros G. A.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "10",
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "104101",
      "DOI": "10.1063/1.2173256",
      "volume": "124",
      "author": "Piquemal J.-P.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref51/cit51",
      "first-page": "137",
      "volume-title": "Electrostatics Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications, for the Book Series: Challenges and Advances in Computational Chemistry and Physics",
      "volume": "7",
      "author": "Cisneros G. A.",
      "year": "2009"
    },
    {
      "key": "ref52/cit52",
      "doi-asserted-by": "crossref",
      "first-page": "4993",
      "DOI": "10.1063/1.438313",
      "volume": "71",
      "author": "Dunlap B. I.",
      "year": "1979",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "4114",
      "DOI": "10.1063/1.471224",
      "volume": "104",
      "author": "K\u00f6ster A. M.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "9943",
      "DOI": "10.1063/1.1571519",
      "volume": "118",
      "author": "K\u00f6ster A. M.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "283",
      "DOI": "10.1016/0009-2614(95)00621-A",
      "volume": "240",
      "author": "Eichkorn K.",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref56/cit56",
      "doi-asserted-by": "crossref",
      "first-page": "6692",
      "DOI": "10.1073/pnas.0408475102",
      "volume": "102",
      "author": "Jung Y",
      "year": "2005",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ref57/cit57",
      "doi-asserted-by": "crossref",
      "first-page": "12049",
      "DOI": "10.1021/jp074817r",
      "volume": "111",
      "author": "Cisneros G. A.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "issue": "6",
      "key": "ref58/cit58",
      "doi-asserted-by": "crossref",
      "first-page": "2657",
      "DOI": "10.1063/1.1672392",
      "volume": "51",
      "author": "Hehre W. J.",
      "year": "1969",
      "journal-title": "J. Chem. Phys."
    },
    {
      "issue": "1",
      "key": "ref59/cit59",
      "doi-asserted-by": "crossref",
      "first-page": "431",
      "DOI": "10.1063/1.1672702",
      "volume": "52",
      "author": "Stewart R. F.",
      "year": "1970",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "crossref",
      "first-page": "1004",
      "DOI": "10.1021/ct600295n",
      "volume": "3",
      "author": "Hu H",
      "year": "2007",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref61/cit61",
      "doi-asserted-by": "crossref",
      "first-page": "507",
      "DOI": "10.1080/00268979000100371",
      "volume": "69",
      "author": "Wheatley R. J.",
      "year": "1990",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref62/cit62",
      "doi-asserted-by": "crossref",
      "first-page": "10958",
      "DOI": "10.1021/jp002400e",
      "volume": "104",
      "author": "Mitchell J. B. O.",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "issue": "3",
      "key": "ref63/cit63",
      "doi-asserted-by": "crossref",
      "first-page": "1127",
      "DOI": "10.1103/PhysRevA.42.1127",
      "volume": "42",
      "author": "Dunlap B. I.",
      "year": "1990",
      "journal-title": "Phys. Rev. A: At., Mol., Opt. Phys."
    },
    {
      "key": "ref64/cit64",
      "doi-asserted-by": "crossref",
      "first-page": "373",
      "DOI": "10.1002/1097-461X(2001)81:6<373::AID-QUA1007>3.0.CO;2-3",
      "volume": "81",
      "author": "Dunlap B. I.",
      "year": "2001",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "issue": "3",
      "key": "ref65/cit65",
      "doi-asserted-by": "crossref",
      "first-page": "1036",
      "DOI": "10.1063/1.1528935",
      "volume": "118",
      "author": "Dunlap B. I.",
      "year": "2003",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref66/cit66",
      "doi-asserted-by": "crossref",
      "first-page": "8825",
      "DOI": "10.1063/1.480229",
      "volume": "11",
      "author": "Choi C. H.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref67/cit67",
      "doi-asserted-by": "crossref",
      "first-page": "10913",
      "DOI": "10.1063/1.1324708",
      "volume": "113",
      "author": "Toukmaji A.",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref68/cit68",
      "doi-asserted-by": "crossref",
      "first-page": "73",
      "DOI": "10.1063/1.1630791",
      "volume": "120",
      "author": "Sagui C.",
      "year": "2004",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref69/cit69",
      "unstructured": "Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; Wang, D.; Apra, E.; Windus, T. L.; Hammond, J.; Nichols, P.; Hirata, S.; Hackler, M. T.; Zhao, Y.; Fan, P.D.; Harrison, R. J.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Wu, Q.; Van Voorhis, T.; Auer, A. A.; Nooijen, M.; Brown, E.; Cisneros, G.; Fann, G. I.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J. A.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Pollack, L.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z.NWChem, A Computational Chemistry Package for Parallel Computers, version5.1(a modified version);Pacific Northwest National Laboratory:Richland, WA, 2007."
    },
    {
      "key": "ref70/cit70",
      "doi-asserted-by": "crossref",
      "first-page": "260",
      "DOI": "10.1016/S0010-4655(00)00065-5",
      "volume": "128",
      "author": "Kendall R. A.",
      "year": "2000",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "ref71/cit71",
      "unstructured": "Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T.Numerical Recipes in C: The Art of Scientific Computing,2nded.Cambridge University Press:Cambridge, 1992; p.683."
    },
    {
      "key": "ref72/cit72",
      "unstructured": "Frisch, M. J; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A.Gaussian 03, Revision C.02;Gaussian, Inc.:Wallingford, CT, 2004."
    },
    {
      "key": "ref73/cit73",
      "doi-asserted-by": "crossref",
      "first-page": "361",
      "DOI": "10.1002/jcc.540110311",
      "volume": "11",
      "author": "Breneman C. M.",
      "year": "1990",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref74/cit74",
      "doi-asserted-by": "crossref",
      "first-page": "4378",
      "DOI": "10.1063/1.447215",
      "volume": "80",
      "author": "Bagus P. S.",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref75/cit75",
      "doi-asserted-by": "crossref",
      "first-page": "1052",
      "DOI": "10.1002/jcc.20242",
      "volume": "26",
      "author": "Piquemal J.-P.",
      "year": "2005",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref76/cit76",
      "volume-title": "HONDO95.3",
      "author": "Dupuis M.",
      "year": "1995"
    },
    {
      "issue": "1",
      "key": "ref77/cit77",
      "doi-asserted-by": "crossref",
      "first-page": "15",
      "DOI": "10.1016/0009-2614(87)80143-4",
      "volume": "139",
      "author": "Stevens W. J",
      "year": "1987",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "ref78/cit78",
      "doi-asserted-by": "crossref",
      "first-page": "14316",
      "DOI": "10.1021/jp960694r",
      "volume": "100",
      "author": "Chen W.",
      "year": "1996",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "ref79/cit79",
      "doi-asserted-by": "crossref",
      "first-page": "1347",
      "DOI": "10.1002/jcc.540141112",
      "volume": "4",
      "author": "Schmidt M. W.",
      "year": "1993",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "ref80/cit80",
      "doi-asserted-by": "crossref",
      "first-page": "218",
      "DOI": "10.1016/0021-9991(78)90092-X",
      "volume": "26",
      "author": "McMurchie L. E.",
      "year": "1978",
      "journal-title": "J. Comp. Phys."
    },
    {
      "issue": "2",
      "key": "ref81/cit81",
      "doi-asserted-by": "crossref",
      "first-page": "201",
      "DOI": "10.1007/s10910-006-9093-x",
      "volume": "42",
      "author": "\u00d6zdo\u01e7an T.",
      "year": "2006",
      "journal-title": "J. Math. Chem."
    },
    {
      "key": "ref82/cit82",
      "doi-asserted-by": "crossref",
      "first-page": "690",
      "DOI": "10.1063/1.1408302",
      "volume": "116",
      "author": "Tschumper G. S.",
      "year": "2002",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref83/cit83",
      "doi-asserted-by": "crossref",
      "first-page": "1169",
      "DOI": "10.1039/b205307a",
      "volume": "5",
      "author": "van Duijneveldt-van de",
      "year": "2003",
      "journal-title": "Phys. Chem. Chem. Phys."
    }
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