DOI: 10.1016/s0368-2048(02)00032-4. Kohn–Sham orbitals and orbital energies: fictitious constructs but good approximations all the same

Kohn–Sham orbitals and orbital energies: fictitious constructs but good approximations all the same

10.1016/s0368-2048(02)00032-4

Crossref journal-article

Elsevier BV

Journal of Electron Spectroscopy and Related Phenomena (78)

Bibliography

Hamel, S., Duffy, P., Casida, M. E., & Salahub, D. R. (2002). KohnâSham orbitals and orbital energies: fictitious constructs but good approximations all the same. Journal of Electron Spectroscopy and Related Phenomena, 123(2â3), 345â363.

Authors 4

Sebastien Hamel (first)
Patrick Duffy (additional)
Mark E. Casida (additional)
Dennis R. Salahub (additional)

References 66 Referenced 118

10.1016/S0301-0104(98)00012-3 / Chem. Phys. by Rolke (1998)
10.1016/S0009-2614(97)00803-8 / Chem. Phys. Lett. by Fan (1999)
10.1016/S0301-0104(96)00322-9 / Chem. Phys. by Rolke (1997)
10.1016/S0301-0104(96)00157-7 / Chem. Phys. by Zheng (1996)
10.1016/0301-0104(95)00241-2 / Chem. Phys. by Rolke (1995)
10.1016/0301-0104(95)00061-R / Chem. Phys. by Hollebone (1995)
10.1016/0301-0104(94)00225-8 / Chem. Phys. by Zheng (1994)
10.1016/0301-0104(93)85048-D / Chem. Phys. by Hollebone (1993)
10.1016/0301-0104(93)80141-U / Chem. Phys. by Hollebone (1993)
10.1016/0301-0104(87)80217-3 / Chem. Phys. by Bawagan (1987)
10.1063/1.1321313 / J. Chem. Phys. by Deng (2001)
10.1063/1.475564 / J. Chem. Phys. by Brunger (1997)
10.1103/PhysRevA.50.4707 / Phys. Rev. A by Duffy (1994)
10.1016/S0301-0104(01)00385-8 / Chem. Phys. by Brion (2001)
10.1103/PhysRevA.33.2786 / Phys. Rev. A by Becke (1996)
10.1088/0034-4885/51/3/001 / Rept. Prog. Phys. by McCarthy (1988)
{'key': '10.1016/S0368-2048(02)00032-4_BIB17', 'series-title': 'The Physics of Electronic and Atomic Collisions', 'first-page': '350', 'author': 'Brion', 'year': '1993'} / The Physics of Electronic and Atomic Collisions by Brion (1993)
10.1139/p96-110 / Can. J. Phys. by Duffy (1996)
10.1103/PhysRevB.32.3876 / Phys. Rev. B by Sham (1985)
10.1103/PhysRevA.51.2005 / Phys. Rev. A by Casida (1995)
10.1103/PhysRevB.59.4694 / Phys. Rev. B by Casida (1999)
10.1080/00268970110050209 / Mol. Phys. by Koren (2001)
10.1063/1.466658 / J. Chem. Phys. by Filippi (1944)
10.1103/PhysRevA.50.3827 / Phys. Rev. A by Umrigar (1994)
10.1103/PhysRevA.50.2138 / Phys. Rev. A by Zhao (1994)
10.1103/PhysRev.90.317 / Phys. Rev. by Sharp (1953)
10.1103/PhysRev.81.385 / Phys. Rev. by Slater (1951)
S. Hamel, M.E. Casida, D.R. Salahub, J. Chem Phys, submitted for publication.
10.1103/PhysRevA.14.36 / Phys. Rev. A by Talman (1976)
10.1002/qua.560410311 / Int. J. Quant. Chem. by Krieger (1992)
10.1016/0010-4655(89)90034-9 / Comp. Phys. Commun. by Talman (1989)
10.1103/PhysRevLett.51.1888 / Phys. Rev. Lett. by Sham (1983)
{'key': '10.1016/S0368-2048(02)00032-4_BIB33', 'series-title': 'Density Functional Theory', 'first-page': '191', 'author': 'Krieger', 'year': '1995'} / Density Functional Theory by Krieger (1995)
{'key': '10.1016/S0368-2048(02)00032-4_BIB34', 'series-title': 'Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation', 'first-page': '203', 'author': 'Grabo', 'year': '1999'} / Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation by Grabo (1999)
10.1103/PhysRevLett.83.5459 / Phys. Rev. Lett. by Görling (1999)
10.1103/PhysRevLett.83.5455 / Phys. Rev. Lett. by Ivanov (1999)
M.E. Casida, C. Jamorski, J. Guan, S. Hamel, D.R. Salahub, deMon-DynaRho version 3.1, deMon Software, 2001. (10.1063/1.1358865)
10.1016/0009-2614(90)87064-X / Chem. Phys. Lett. by St.-Amant (1990)
A. St-Amant, Ph.D. Thesis, University of Montreal, Montreal, 1992.
M.E. Casida, C. Daul, A. Goursot, A. Koester, L.G.M. Pettersson, E. Proynov, A. St.-Amant, D.R. Salahub principal authors, H. Duarte, N. Godbout, J. Guan, C. Jamorski, M. Leboeuf, V. Malkin, O. Malkina, M. Nyberg, L. Pedocchi, F. Sim, L. Triguero, A. Vela contributing authors, deMon-KS version 4.0, deMon Software, 1997.
A.O. Bawagan, Ph.D. Thesis, University of British Columbia, Vancouver, 1987.
10.1063/1.1358865 / J. Chem. Phys. by Hamel (2001)
10.1135/cccc19881995 / Coll. Czech. Chem. Commun. by Sadlej (1988)
10.1007/BF01127101 / Theor. Chim. Acta by Sadlej (1991)
10.1063/1.456153 / J. Chem. Phys. by Dunning (1989)
10.1063/1.462569 / J. Chem. Phys. by Kendall (1992)
{'key': '10.1016/S0368-2048(02)00032-4_BIB44', 'series-title': 'Constants of Diatomic Molecules', 'author': 'Huber', 'year': '1979'} / Constants of Diatomic Molecules by Huber (1979)
{'key': '10.1016/S0368-2048(02)00032-4_BIB45', 'series-title': 'Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology', 'volume': 'Vol. 7', 'year': '1976'} / Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology (1976)
10.1016/0375-9601(90)90501-E / Phys. Lett. A by Krieger (1990)
10.1002/oms.1210280410 / Org. Mass Spectrosc. by Duffy (1993)
10.1002/jccs.200000016 / J. Chin. Chem. Soc. by Hu (2000)
10.1016/0368-2048(80)85013-4 / J. Electron. Spectrosc. Rel. Phenom. by Bieri (1980)
10.1016/0301-0104(92)87036-9 / Chem. Phys. by Duffy (1992)
10.1016/S0368-2048(97)00037-6 / J. Electron Spectr. by Hu (1997)
Y. Shigeta, A.M. Ferreira, V.G. Zakrzewski, J.V. Ortiz, Int. J. Quantum Chem., in press.
10.1063/1.1308547 / J. Chem. Phys. by Garza (2000)
10.1063/1.1319649 / J. Chem. Phys. by Casida (2000)
10.1103/PhysRevA.38.3098 / Phys. Rev. A by Becke (1988)
10.1103/PhysRevB.33.8822 / Phys. Rev. B by Perdew (1986)
10.1103/PhysRevA.17.1819 / Phys. Rev. A by Pant (1978)
10.1016/0301-0104(89)80098-9 / Chem. Phys. by Casida (1989)
erratum Chem. Phys. 136 (1989) 489. (10.1016/0301-0104(89)80069-2)
10.1126/science.270.5237.786 / Science by Zheng (1995)
10.1103/PhysRevB.26.5445 / Phys. Rev. B by Perdew (1982)
10.1103/PhysRevB.36.6497 / Phys. Rev. B by Godby (1987)
10.1007/s002140050307 / Theor. Chem. Acc. by Politzer (1998)

Dates

Type	When
Created	22 years, 10 months ago (Oct. 14, 2002, 3:21 p.m.)
Deposited	5 years, 6 months ago (Feb. 5, 2020, 8:26 a.m.)
Indexed	1 month, 2 weeks ago (July 2, 2025, 1:29 p.m.)
Issued	23 years, 3 months ago (May 1, 2002)
Published	23 years, 3 months ago (May 1, 2002)
Published Print	23 years, 3 months ago (May 1, 2002)

Funders 0

None

BibTeX

@article{Hamel_2002, title={Kohn–Sham orbitals and orbital energies: fictitious constructs but good approximations all the same}, volume={123}, ISSN={0368-2048}, url={http://dx.doi.org/10.1016/s0368-2048(02)00032-4}, DOI={10.1016/s0368-2048(02)00032-4}, number={2–3}, journal={Journal of Electron Spectroscopy and Related Phenomena}, publisher={Elsevier BV}, author={Hamel, Sebastien and Duffy, Patrick and Casida, Mark E. and Salahub, Dennis R.}, year={2002}, month=may, pages={345–363} }

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      "volume": "196",
      "author": "Hollebone",
      "year": "1995",
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      "volume": "188",
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      "year": "1994",
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      "first-page": "193",
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      "author": "Hollebone",
      "year": "1993",
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      "DOI": "10.1016/0301-0104(87)80217-3",
      "volume": "113",
      "author": "Bawagan",
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      "journal-title": "Chem. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB11",
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      "DOI": "10.1063/1.1321313",
      "volume": "114",
      "author": "Deng",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB12",
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      "first-page": "4707",
      "DOI": "10.1103/PhysRevA.50.4707",
      "volume": "50",
      "author": "Duffy",
      "year": "1994",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB14",
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      "first-page": "13",
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      "journal-title": "Chem. Phys."
    },
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      "doi-asserted-by": "crossref",
      "first-page": "2786",
      "DOI": "10.1103/PhysRevA.33.2786",
      "volume": "33",
      "author": "Becke",
      "year": "1996",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB16",
      "doi-asserted-by": "crossref",
      "first-page": "319",
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      "volume": "51",
      "author": "McCarthy",
      "year": "1988",
      "journal-title": "Rept. Prog. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB17",
      "series-title": "The Physics of Electronic and Atomic Collisions",
      "first-page": "350",
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      "DOI": "10.1139/p96-110",
      "volume": "74",
      "author": "Duffy",
      "year": "1996",
      "journal-title": "Can. J. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB19",
      "doi-asserted-by": "crossref",
      "first-page": "3876",
      "DOI": "10.1103/PhysRevB.32.3876",
      "volume": "32",
      "author": "Sham",
      "year": "1985",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB20",
      "doi-asserted-by": "crossref",
      "first-page": "2505",
      "DOI": "10.1103/PhysRevA.51.2005",
      "volume": "51",
      "author": "Casida",
      "year": "1995",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB21",
      "doi-asserted-by": "crossref",
      "first-page": "4694",
      "DOI": "10.1103/PhysRevB.59.4694",
      "volume": "59",
      "author": "Casida",
      "year": "1999",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB22",
      "doi-asserted-by": "crossref",
      "first-page": "1329",
      "DOI": "10.1080/00268970110050209",
      "volume": "99",
      "author": "Koren",
      "year": "2001",
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      "DOI": "10.1063/1.466658",
      "volume": "100",
      "author": "Filippi",
      "year": "1944",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB24",
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      "first-page": "3829",
      "DOI": "10.1103/PhysRevA.50.3827",
      "volume": "50",
      "author": "Umrigar",
      "year": "1994",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB25",
      "doi-asserted-by": "crossref",
      "first-page": "2138",
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    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB26",
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      "first-page": "317",
      "DOI": "10.1103/PhysRev.90.317",
      "volume": "90",
      "author": "Sharp",
      "year": "1953",
      "journal-title": "Phys. Rev."
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      "first-page": "385",
      "DOI": "10.1103/PhysRev.81.385",
      "volume": "81",
      "author": "Slater",
      "year": "1951",
      "journal-title": "Phys. Rev."
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      "first-page": "36",
      "DOI": "10.1103/PhysRevA.14.36",
      "volume": "14",
      "author": "Talman",
      "year": "1976",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB30",
      "doi-asserted-by": "crossref",
      "first-page": "489",
      "DOI": "10.1002/qua.560410311",
      "volume": "41",
      "author": "Krieger",
      "year": "1992",
      "journal-title": "Int. J. Quant. Chem."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB31",
      "doi-asserted-by": "crossref",
      "first-page": "85",
      "DOI": "10.1016/0010-4655(89)90034-9",
      "volume": "54",
      "author": "Talman",
      "year": "1989",
      "journal-title": "Comp. Phys. Commun."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB32",
      "doi-asserted-by": "crossref",
      "first-page": "1888",
      "DOI": "10.1103/PhysRevLett.51.1888",
      "volume": "51",
      "author": "Sham",
      "year": "1983",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB33",
      "series-title": "Density Functional Theory",
      "first-page": "191",
      "author": "Krieger",
      "year": "1995"
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    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB34",
      "series-title": "Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation",
      "first-page": "203",
      "author": "Grabo",
      "year": "1999"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB35",
      "doi-asserted-by": "crossref",
      "first-page": "5459",
      "DOI": "10.1103/PhysRevLett.83.5459",
      "volume": "83",
      "author": "G\u00f6rling",
      "year": "1999",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB36",
      "doi-asserted-by": "crossref",
      "first-page": "5455",
      "DOI": "10.1103/PhysRevLett.83.5455",
      "volume": "83",
      "author": "Ivanov",
      "year": "1999",
      "journal-title": "Phys. Rev. Lett."
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    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB38_1",
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      "first-page": "387",
      "DOI": "10.1016/0009-2614(90)87064-X",
      "volume": "169",
      "author": "St.-Amant",
      "year": "1990",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB38_2",
      "unstructured": "A. St-Amant, Ph.D. Thesis, University of Montreal, Montreal, 1992."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB38_3",
      "unstructured": "M.E. Casida, C. Daul, A. Goursot, A. Koester, L.G.M. Pettersson, E. Proynov, A. St.-Amant, D.R. Salahub principal authors, H. Duarte, N. Godbout, J. Guan, C. Jamorski, M. Leboeuf, V. Malkin, O. Malkina, M. Nyberg, L. Pedocchi, F. Sim, L. Triguero, A. Vela contributing authors, deMon-KS version 4.0, deMon Software, 1997."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB39",
      "unstructured": "A.O. Bawagan, Ph.D. Thesis, University of British Columbia, Vancouver, 1987."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB40",
      "doi-asserted-by": "crossref",
      "first-page": "7342",
      "DOI": "10.1063/1.1358865",
      "volume": "114",
      "author": "Hamel",
      "year": "2001",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB41_1",
      "doi-asserted-by": "crossref",
      "first-page": "1995",
      "DOI": "10.1135/cccc19881995",
      "volume": "53",
      "author": "Sadlej",
      "year": "1988",
      "journal-title": "Coll. Czech. Chem. Commun."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB41_2",
      "doi-asserted-by": "crossref",
      "first-page": "123",
      "DOI": "10.1007/BF01127101",
      "volume": "79",
      "author": "Sadlej",
      "year": "1991",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB42",
      "doi-asserted-by": "crossref",
      "first-page": "1007",
      "DOI": "10.1063/1.456153",
      "volume": "90",
      "author": "Dunning",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB43",
      "doi-asserted-by": "crossref",
      "first-page": "6796",
      "DOI": "10.1063/1.462569",
      "volume": "96",
      "author": "Kendall",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB44",
      "series-title": "Constants of Diatomic Molecules",
      "author": "Huber",
      "year": "1979"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB45",
      "series-title": "Landolt-B\u00f6rnstein, Numerical Data and Functional Relationships in Science and Technology",
      "volume": "Vol. 7",
      "year": "1976"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB46",
      "doi-asserted-by": "crossref",
      "first-page": "470",
      "DOI": "10.1016/0375-9601(90)90501-E",
      "volume": "148",
      "author": "Krieger",
      "year": "1990",
      "journal-title": "Phys. Lett. A"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB47",
      "doi-asserted-by": "crossref",
      "first-page": "321",
      "DOI": "10.1002/oms.1210280410",
      "volume": "28",
      "author": "Duffy",
      "year": "1993",
      "journal-title": "Org. Mass Spectrosc."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB48",
      "doi-asserted-by": "crossref",
      "first-page": "141",
      "DOI": "10.1002/jccs.200000016",
      "volume": "47",
      "author": "Hu",
      "year": "2000",
      "journal-title": "J. Chin. Chem. Soc."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB49",
      "doi-asserted-by": "crossref",
      "first-page": "149",
      "DOI": "10.1016/0368-2048(80)85013-4",
      "volume": "20",
      "author": "Bieri",
      "year": "1980",
      "journal-title": "J. Electron. Spectrosc. Rel. Phenom."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB50",
      "doi-asserted-by": "crossref",
      "first-page": "183",
      "DOI": "10.1016/0301-0104(92)87036-9",
      "volume": "165",
      "author": "Duffy",
      "year": "1992",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB51",
      "doi-asserted-by": "crossref",
      "first-page": "29",
      "DOI": "10.1016/S0368-2048(97)00037-6",
      "volume": "85",
      "author": "Hu",
      "year": "1997",
      "journal-title": "J. Electron Spectr."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB52",
      "unstructured": "Y. Shigeta, A.M. Ferreira, V.G. Zakrzewski, J.V. Ortiz, Int. J. Quantum Chem., in press."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB53",
      "doi-asserted-by": "crossref",
      "first-page": "6029",
      "DOI": "10.1063/1.1308547",
      "volume": "113",
      "author": "Garza",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB54",
      "doi-asserted-by": "crossref",
      "first-page": "8918",
      "DOI": "10.1063/1.1319649",
      "volume": "113",
      "author": "Casida",
      "year": "2000",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB55",
      "doi-asserted-by": "crossref",
      "first-page": "3098",
      "DOI": "10.1103/PhysRevA.38.3098",
      "volume": "38",
      "author": "Becke",
      "year": "1988",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB56",
      "doi-asserted-by": "crossref",
      "first-page": "8822",
      "DOI": "10.1103/PhysRevB.33.8822",
      "volume": "33",
      "author": "Perdew",
      "year": "1986",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB57",
      "doi-asserted-by": "crossref",
      "first-page": "1819",
      "DOI": "10.1103/PhysRevA.17.1819",
      "volume": "17",
      "author": "Pant",
      "year": "1978",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB58_1",
      "doi-asserted-by": "crossref",
      "first-page": "47",
      "DOI": "10.1016/0301-0104(89)80098-9",
      "volume": "133",
      "author": "Casida",
      "year": "1989",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB58_2",
      "doi-asserted-by": "crossref",
      "unstructured": "erratum Chem. Phys. 136 (1989) 489.",
      "DOI": "10.1016/0301-0104(89)80069-2"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB59",
      "doi-asserted-by": "crossref",
      "first-page": "786",
      "DOI": "10.1126/science.270.5237.786",
      "volume": "270",
      "author": "Zheng",
      "year": "1995",
      "journal-title": "Science"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB60",
      "doi-asserted-by": "crossref",
      "first-page": "1884",
      "DOI": "10.1103/PhysRevB.26.5445",
      "volume": "26",
      "author": "Perdew",
      "year": "1982",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB61",
      "doi-asserted-by": "crossref",
      "first-page": "6497",
      "DOI": "10.1103/PhysRevB.36.6497",
      "volume": "36",
      "author": "Godby",
      "year": "1987",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "10.1016/S0368-2048(02)00032-4_BIB62",
      "doi-asserted-by": "crossref",
      "first-page": "83",
      "DOI": "10.1007/s002140050307",
      "volume": "99",
      "author": "Politzer",
      "year": "1998",
      "journal-title": "Theor. Chem. Acc."
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