DOI: 10.1063/1.1337864. Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In

Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe

10.1063/1.1337864

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We propose large-core correlation-consistent (cc) pseudopotential basis sets for the heavy p-block elements Ga–Kr and In–Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart–Dresden–Bonn (SDB) relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first- and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart–Dresden basis set-relativistic effective core potential combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper.

Bibliography

Martin, J. M. L., & Sundermann, A. (2001). Correlation consistent valence basis sets for use with the StuttgartâDresdenâBonn relativistic effective core potentials: The atoms GaâKr and InâXe. The Journal of Chemical Physics, 114(8), 3408â3420.

Authors 2

Jan M. L. Martin (first)
Andreas Sundermann (additional)

References 90 Referenced 1,288

10.1021/j100342a008 / J. Phys. Chem. (1989)
10.1007/978-3-642-57890-8_3 / Lect. Notes Chem. (1994)
{'key': '2024021016415320100_r1b'}
{'key': '2024021016415320100_r1c'}
{'key': '2024021016415320100_r1d'}
{'key': '2024021016415320100_r2'}
10.1063/1.451917 / J. Chem. Phys. (1987)
10.1007/BF01120130 / Theor. Chim. Acta (1990)
10.1007/BF01112569 / Theor. Chim. Acta (1991)
10.1007/BF01113842 / Theor. Chim. Acta (1995)
10.1007/BF01114922 / Theor. Chim. Acta (1995)
10.1063/1.456153 / J. Chem. Phys. (1989)
{'key': '2024021016415320100_r6'}
{'key': '2024021016415320100_r7'}
10.1002/(SICI)1096-987X(19970430)18:6<775::AID-JCC4>3.0.CO;2-P / J. Comput. Chem. (1997)
{'key': '2024021016415320100_r9'}
{'key': '2024021016415320100_r10'}
10.1063/1.473796 / J. Chem. Phys. (1997)
10.1016/S0166-1280(00)00397-3 / J. Mol. Struct.: THEOCHEM (2000)
10.1007/BF01113513 / Theor. Chim. Acta (1993)
10.1007/BF01114923 / Theor. Chim. Acta (1995)
10.1063/1.478678 / J. Chem. Phys. (1999)
10.1021/ja000943w / J. Am. Chem. Soc. (2000)
{'key': '2024021016415320100_r16'}
{'key': '2024021016415320100_r17'}
10.1063/1.468728 / J. Chem. Phys. (1995)
10.1016/0009-2614(95)00299-J / Chem. Phys. Lett. (1995)
10.1021/jp000497z / J. Phys. Chem. A (2000)
{'key': '2024021016415320100_r20'}
10.1021/cr00085a006 / Chem. Rev. (1988)
{'key': '2024021016415320100_r22'}
10.1146/annurev.pc.35.100184.002041 / Annu. Rev. Phys. Chem. (1984)
10.1016/S0065-3276(08)60615-2 / Adv. Quantum Chem. (1988)
{'key': '2024021016415320100_r25'}
{'key': '2024021016415320100_r26'}
10.1063/1.448799 / J. Chem. Phys. (1985)
10.1063/1.448800 / J. Chem. Phys. (1985)
10.1063/1.448975 / J. Chem. Phys. (1985)
{'key': '2024021016415320100_r28', 'first-page': '612', 'volume': '70', 'year': '1992', 'journal-title': 'Can. J. Chem.'} / Can. J. Chem. (1992)
10.1063/1.450689 / J. Chem. Phys. (1986)
10.1063/1.452288 / J. Chem. Phys. (1987)
{'key': '2024021016415320100_r31'}
{'key': '2024021016415320100_r32'}
10.1063/1.447083 / J. Chem. Phys. (1984)
10.1016/0009-2614(82)80012-2 / Chem. Phys. Lett. (1982)
10.1103/PhysRevA.37.2834 / Phys. Rev. A (1988)
{'key': '2024021016415320100_r33c', 'first-page': '665', 'volume': '42', 'year': '1990', 'journal-title': 'Phys. Rev. A'} / Phys. Rev. A (1990)
10.1016/S0009-2614(99)00379-6 / Chem. Phys. Lett. (1999)
10.1021/jp990967t / J. Phys. Chem. A (1999)
{'key': '2024021016415320100_r36'}
10.1080/00268979300103121 / Mol. Phys. (1993)
{'key': '2024021016415320100_r38', 'first-page': '2701', 'volume': '18', 'year': '1978', 'journal-title': 'Phys. Rev. B'} / Phys. Rev. B (1978)
{'key': '2024021016415320100_r39'}
10.1063/1.462569 / J. Chem. Phys. (1992)
10.1016/S0009-2614(89)87395-6 / Chem. Phys. Lett. (1989)
{'key': '2024021016415320100_r42'}
10.1103/PhysRev.41.721 / Phys. Rev. (1932)
10.1063/1.464480 / J. Chem. Phys. (1993)
10.1080/00268978800101811 / Mol. Phys. (1988)
10.1016/S0301-0104(97)00043-8 / Chem. Phys. (1997)
{'key': '2024021016415320100_r47'}
10.1063/1.464303 / J. Chem. Phys. (1993)
10.1016/S0009-2614(98)00683-6 / Chem. Phys. Lett. (1998)
10.1021/jp9832600 / J. Phys. Chem. A (1998)
10.1007/s002140050308 / Theor. Chem. Acc. (1998)
10.1016/0009-2614(95)00747-R / Chem. Phys. Lett. (1995)
10.1063/1.468727 / J. Chem. Phys. (1995)
10.1063/1.471950 / J. Chem. Phys. (1996)
{'key': '2024021016415320100_r54'}
{'key': '2024021016415320100_r55'}
{'key': '2024021016415320100_r55a'}
10.1063/1.479454 / J. Chem. Phys. (1999)
10.1016/S0009-2614(98)00111-0 / Chem. Phys. Lett. (1998)
{'key': '2024021016415320100_r58', 'first-page': '1645', 'volume': '88', 'year': '1996', 'journal-title': 'Mol. Phys.'} / Mol. Phys. (1996)
10.1016/0009-2614(96)00898-6 / Chem. Phys. Lett. (1996)
10.1063/1.472066 / J. Chem. Phys. (1996)
10.1063/1.471636 / J. Chem. Phys. (1996)
10.1063/1.476314 / J. Chem. Phys. (1998)
10.1063/1.472655 / J. Chem. Phys. (1996)
10.1063/1.469991 / J. Chem. Phys. (1995)
10.1063/1.452288 / J. Chem. Phys. (1987)
10.1007/BF01114537 / Theor. Chim. Acta (1990)
10.1039/FT9959102999 / J. Chem. Soc., Faraday Trans. (1995)
10.1006/jmsp.2000.8147 / J. Mol. Spectrosc. (2000)
10.1016/0022-2852(82)90031-5 / J. Mol. Spectrosc. (1982)
10.1063/1.465327 / J. Chem. Phys. (1993)
10.1016/0022-2852(74)90018-6 / J. Mol. Spectrosc. (1974)
10.1006/jmsp.1996.7194 / J. Mol. Spectrosc. (1997)
10.1006/jmsp.1994.1082 / J. Mol. Spectrosc. (1994)
10.1080/00268979300100211 / Mol. Phys. (1993)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:33 p.m.)
Indexed	3 days, 10 hours ago (Aug. 30, 2025, 12:36 p.m.)
Issued	24 years, 6 months ago (Feb. 22, 2001)
Published	24 years, 6 months ago (Feb. 22, 2001)
Published Print	24 years, 6 months ago (Feb. 22, 2001)

Funders 0

None

BibTeX

@article{Martin_2001, title={Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe}, volume={114}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1337864}, DOI={10.1063/1.1337864}, number={8}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Martin, Jan M. L. and Sundermann, Andreas}, year={2001}, month=feb, pages={3408–3420} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        30
      ]
    ],
    "date-time": "2025-08-30T16:36:54Z",
    "timestamp": 1756571814272
  },
  "reference-count": 90,
  "publisher": "AIP Publishing",
  "issue": "8",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        2001,
        2,
        22
      ]
    ]
  },
  "abstract": "<jats:p>We propose large-core correlation-consistent (cc) pseudopotential basis sets for the heavy p-block elements Ga\u2013Kr and In\u2013Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart\u2013Dresden\u2013Bonn (SDB) relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first- and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart\u2013Dresden basis set-relativistic effective core potential combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper.</jats:p>",
  "DOI": "10.1063/1.1337864",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T14:14:42Z",
    "timestamp": 1027692882000
  },
  "page": "3408-3420",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 1288,
  "title": "Correlation consistent valence basis sets for use with the Stuttgart\u2013Dresden\u2013Bonn relativistic effective core potentials: The atoms Ga\u2013Kr and In\u2013Xe",
  "prefix": "10.1063",
  "volume": "114",
  "author": [
    {
      "given": "Jan M. L.",
      "family": "Martin",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Organic Chemistry, Kimmelman Building, Room 262, Weizmann Institute of Science, IL-76100 Re\u1e25ovot, Israel"
        }
      ]
    },
    {
      "given": "Andreas",
      "family": "Sundermann",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Organic Chemistry, Kimmelman Building, Room 262, Weizmann Institute of Science, IL-76100 Re\u1e25ovot, Israel"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021016415320100_r1",
      "doi-asserted-by": "crossref",
      "first-page": "1697",
      "DOI": "10.1021/j100342a008",
      "volume": "93",
      "year": "1989",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021016415320100_r1a",
      "doi-asserted-by": "crossref",
      "first-page": "125",
      "DOI": "10.1007/978-3-642-57890-8_3",
      "volume": "64",
      "year": "1994",
      "journal-title": "Lect. Notes Chem."
    },
    {
      "key": "2024021016415320100_r1b"
    },
    {
      "key": "2024021016415320100_r1c"
    },
    {
      "key": "2024021016415320100_r1d"
    },
    {
      "key": "2024021016415320100_r2"
    },
    {
      "key": "2024021016415320100_r3",
      "doi-asserted-by": "crossref",
      "first-page": "4070",
      "DOI": "10.1063/1.451917",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r4",
      "doi-asserted-by": "crossref",
      "first-page": "291",
      "DOI": "10.1007/BF01120130",
      "volume": "77",
      "year": "1990",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024021016415320100_r4a",
      "doi-asserted-by": "crossref",
      "first-page": "419",
      "DOI": "10.1007/BF01112569",
      "volume": "79",
      "year": "1991",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024021016415320100_r4b",
      "doi-asserted-by": "crossref",
      "first-page": "87",
      "DOI": "10.1007/BF01113842",
      "volume": "90",
      "year": "1995",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024021016415320100_r4c",
      "doi-asserted-by": "crossref",
      "first-page": "149",
      "DOI": "10.1007/BF01114922",
      "volume": "92",
      "year": "1995",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024021016415320100_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1007",
      "DOI": "10.1063/1.456153",
      "volume": "90",
      "year": "1989",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r6"
    },
    {
      "key": "2024021016415320100_r7"
    },
    {
      "key": "2024021016415320100_r8",
      "doi-asserted-by": "crossref",
      "first-page": "775",
      "DOI": "10.1002/(SICI)1096-987X(19970430)18:6<775::AID-JCC4>3.0.CO;2-P",
      "volume": "18",
      "year": "1997",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2024021016415320100_r9"
    },
    {
      "key": "2024021016415320100_r10"
    },
    {
      "key": "2024021016415320100_r11",
      "doi-asserted-by": "crossref",
      "first-page": "3270",
      "DOI": "10.1063/1.473796",
      "volume": "106",
      "year": "1997",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r12",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1016/S0166-1280(00)00397-3",
      "volume": "506",
      "year": "2000",
      "journal-title": "J. Mol. Struct.: THEOCHEM"
    },
    {
      "key": "2024021016415320100_r13",
      "doi-asserted-by": "crossref",
      "first-page": "13",
      "DOI": "10.1007/BF01113513",
      "volume": "86",
      "year": "1993",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024021016415320100_r13a",
      "doi-asserted-by": "crossref",
      "first-page": "183",
      "DOI": "10.1007/BF01114923",
      "volume": "92",
      "year": "1995",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024021016415320100_r14",
      "doi-asserted-by": "crossref",
      "first-page": "7667",
      "DOI": "10.1063/1.478678",
      "volume": "110",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r15",
      "doi-asserted-by": "crossref",
      "first-page": "7095",
      "DOI": "10.1021/ja000943w",
      "volume": "122",
      "year": "2000",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021016415320100_r16"
    },
    {
      "key": "2024021016415320100_r17"
    },
    {
      "key": "2024021016415320100_r18",
      "doi-asserted-by": "crossref",
      "first-page": "2063",
      "DOI": "10.1063/1.468728",
      "volume": "102",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r18a",
      "doi-asserted-by": "crossref",
      "first-page": "53",
      "DOI": "10.1016/0009-2614(95)00299-J",
      "volume": "237",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021016415320100_r19",
      "doi-asserted-by": "crossref",
      "first-page": "4811",
      "DOI": "10.1021/jp000497z",
      "volume": "104",
      "year": "2000",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "2024021016415320100_r20"
    },
    {
      "key": "2024021016415320100_r21",
      "doi-asserted-by": "crossref",
      "first-page": "563",
      "DOI": "10.1021/cr00085a006",
      "volume": "88",
      "year": "1988",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "2024021016415320100_r22"
    },
    {
      "key": "2024021016415320100_r23",
      "doi-asserted-by": "crossref",
      "first-page": "357",
      "DOI": "10.1146/annurev.pc.35.100184.002041",
      "volume": "35",
      "year": "1984",
      "journal-title": "Annu. Rev. Phys. Chem."
    },
    {
      "key": "2024021016415320100_r24",
      "doi-asserted-by": "crossref",
      "first-page": "139",
      "DOI": "10.1016/S0065-3276(08)60615-2",
      "volume": "19",
      "year": "1988",
      "journal-title": "Adv. Quantum Chem."
    },
    {
      "key": "2024021016415320100_r25"
    },
    {
      "key": "2024021016415320100_r26"
    },
    {
      "key": "2024021016415320100_r27",
      "doi-asserted-by": "crossref",
      "first-page": "270",
      "DOI": "10.1063/1.448799",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r27a",
      "doi-asserted-by": "crossref",
      "first-page": "284",
      "DOI": "10.1063/1.448800",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r27b",
      "doi-asserted-by": "crossref",
      "first-page": "299",
      "DOI": "10.1063/1.448975",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r28",
      "first-page": "612",
      "volume": "70",
      "year": "1992",
      "journal-title": "Can. J. Chem."
    },
    {
      "key": "2024021016415320100_r29",
      "doi-asserted-by": "crossref",
      "first-page": "6840",
      "DOI": "10.1063/1.450689",
      "volume": "84",
      "year": "1986",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r30",
      "doi-asserted-by": "crossref",
      "first-page": "866",
      "DOI": "10.1063/1.452288",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r31"
    },
    {
      "key": "2024021016415320100_r32"
    },
    {
      "key": "2024021016415320100_r33",
      "doi-asserted-by": "crossref",
      "first-page": "3297",
      "DOI": "10.1063/1.447083",
      "volume": "80",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r33a",
      "doi-asserted-by": "crossref",
      "first-page": "418",
      "DOI": "10.1016/0009-2614(82)80012-2",
      "volume": "89",
      "year": "1982",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021016415320100_r33b",
      "doi-asserted-by": "crossref",
      "first-page": "2834",
      "DOI": "10.1103/PhysRevA.37.2834",
      "volume": "37",
      "year": "1988",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021016415320100_r33c",
      "first-page": "665",
      "volume": "42",
      "year": "1990",
      "journal-title": "Phys. Rev. A"
    },
    {
      "key": "2024021016415320100_r34",
      "doi-asserted-by": "crossref",
      "first-page": "446",
      "DOI": "10.1016/S0009-2614(99)00379-6",
      "volume": "305",
      "year": "1999",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021016415320100_r35",
      "doi-asserted-by": "crossref",
      "first-page": "6429",
      "DOI": "10.1021/jp990967t",
      "volume": "103",
      "year": "1999",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "2024021016415320100_r36"
    },
    {
      "key": "2024021016415320100_r37",
      "doi-asserted-by": "crossref",
      "first-page": "1431",
      "DOI": "10.1080/00268979300103121",
      "volume": "80",
      "year": "1993",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021016415320100_r38",
      "first-page": "2701",
      "volume": "18",
      "year": "1978",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "2024021016415320100_r39"
    },
    {
      "key": "2024021016415320100_r40",
      "doi-asserted-by": "crossref",
      "first-page": "6796",
      "DOI": "10.1063/1.462569",
      "volume": "96",
      "year": "1992",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r41",
      "doi-asserted-by": "crossref",
      "first-page": "479",
      "DOI": "10.1016/S0009-2614(89)87395-6",
      "volume": "157",
      "year": "1989",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021016415320100_r42"
    },
    {
      "key": "2024021016415320100_r43",
      "doi-asserted-by": "crossref",
      "first-page": "721",
      "DOI": "10.1103/PhysRev.41.721",
      "volume": "41",
      "year": "1932",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021016415320100_r44",
      "doi-asserted-by": "crossref",
      "first-page": "8718",
      "DOI": "10.1063/1.464480",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r45",
      "doi-asserted-by": "crossref",
      "first-page": "1321",
      "DOI": "10.1080/00268978800101811",
      "volume": "65",
      "year": "1988",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021016415320100_r46",
      "doi-asserted-by": "crossref",
      "first-page": "19",
      "DOI": "10.1016/S0301-0104(97)00043-8",
      "volume": "217",
      "year": "1997",
      "journal-title": "Chem. Phys."
    },
    {
      "key": "2024021016415320100_r47"
    },
    {
      "key": "2024021016415320100_r48",
      "doi-asserted-by": "crossref",
      "first-page": "1358",
      "DOI": "10.1063/1.464303",
      "volume": "98",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r49",
      "doi-asserted-by": "crossref",
      "first-page": "411",
      "DOI": "10.1016/S0009-2614(98)00683-6",
      "volume": "292",
      "year": "1998",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021016415320100_r50",
      "doi-asserted-by": "crossref",
      "first-page": "10424",
      "DOI": "10.1021/jp9832600",
      "volume": "102",
      "year": "1998",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "2024021016415320100_r51",
      "doi-asserted-by": "crossref",
      "first-page": "88",
      "DOI": "10.1007/s002140050308",
      "volume": "99",
      "year": "1998",
      "journal-title": "Theor. Chem. Acc."
    },
    {
      "key": "2024021016415320100_r52",
      "doi-asserted-by": "crossref",
      "first-page": "343",
      "DOI": "10.1016/0009-2614(95)00747-R",
      "volume": "242",
      "year": "1995",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021016415320100_r53",
      "doi-asserted-by": "crossref",
      "first-page": "2050",
      "DOI": "10.1063/1.468727",
      "volume": "102",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r53a",
      "doi-asserted-by": "crossref",
      "first-page": "1052",
      "DOI": "10.1063/1.471950",
      "volume": "105",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r54"
    },
    {
      "key": "2024021016415320100_r55"
    },
    {
      "key": "2024021016415320100_r55a"
    },
    {
      "key": "2024021016415320100_r56",
      "doi-asserted-by": "crossref",
      "first-page": "1843",
      "DOI": "10.1063/1.479454",
      "volume": "111",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r57",
      "doi-asserted-by": "crossref",
      "first-page": "243",
      "DOI": "10.1016/S0009-2614(98)00111-0",
      "volume": "286",
      "year": "1998",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021016415320100_r58",
      "first-page": "1645",
      "volume": "88",
      "year": "1996",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "2024021016415320100_r59",
      "doi-asserted-by": "crossref",
      "first-page": "669",
      "DOI": "10.1016/0009-2614(96)00898-6",
      "volume": "259",
      "year": "1996",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021016415320100_r60",
      "doi-asserted-by": "crossref",
      "first-page": "1987",
      "DOI": "10.1063/1.472066",
      "volume": "105",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r61",
      "doi-asserted-by": "crossref",
      "first-page": "9040",
      "DOI": "10.1063/1.471636",
      "volume": "104",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r62",
      "doi-asserted-by": "crossref",
      "first-page": "5177",
      "DOI": "10.1063/1.476314",
      "volume": "108",
      "year": "1998",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r63",
      "doi-asserted-by": "crossref",
      "first-page": "8769",
      "DOI": "10.1063/1.472655",
      "volume": "105",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r64",
      "doi-asserted-by": "crossref",
      "first-page": "9321",
      "DOI": "10.1063/1.469991",
      "volume": "103",
      "year": "1995",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r65",
      "doi-asserted-by": "crossref",
      "first-page": "866",
      "DOI": "10.1063/1.452288",
      "volume": "86",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r66",
      "doi-asserted-by": "crossref",
      "first-page": "123",
      "DOI": "10.1007/BF01114537",
      "volume": "77",
      "year": "1990",
      "journal-title": "Theor. Chim. Acta"
    },
    {
      "key": "2024021016415320100_r67",
      "doi-asserted-by": "crossref",
      "first-page": "2999",
      "DOI": "10.1039/FT9959102999",
      "volume": "91",
      "year": "1995",
      "journal-title": "J. Chem. Soc., Faraday Trans."
    },
    {
      "key": "2024021016415320100_r68",
      "doi-asserted-by": "crossref",
      "first-page": "9",
      "DOI": "10.1006/jmsp.2000.8147",
      "volume": "203",
      "year": "2000",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024021016415320100_r69",
      "doi-asserted-by": "crossref",
      "first-page": "72",
      "DOI": "10.1016/0022-2852(82)90031-5",
      "volume": "91",
      "year": "1982",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024021016415320100_r70",
      "doi-asserted-by": "crossref",
      "first-page": "1591",
      "DOI": "10.1063/1.465327",
      "volume": "99",
      "year": "1993",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021016415320100_r71",
      "doi-asserted-by": "crossref",
      "first-page": "377",
      "DOI": "10.1016/0022-2852(74)90018-6",
      "volume": "49",
      "year": "1974",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024021016415320100_r72",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1006/jmsp.1996.7194",
      "volume": "182",
      "year": "1997",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024021016415320100_r73",
      "doi-asserted-by": "crossref",
      "first-page": "379",
      "DOI": "10.1006/jmsp.1994.1082",
      "volume": "164",
      "year": "1994",
      "journal-title": "J. Mol. Spectrosc."
    },
    {
      "key": "2024021016415320100_r74",
      "doi-asserted-by": "crossref",
      "first-page": "249",
      "DOI": "10.1080/00268979300100211",
      "volume": "78",
      "year": "1993",
      "journal-title": "Mol. Phys."
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/114/8/3408/19016353/3408_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/114/8/3408/19016353/3408_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T17:33:25Z",
    "timestamp": 1707586405000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/114/8/3408/184701/Correlation-consistent-valence-basis-sets-for-use"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2001,
        2,
        22
      ]
    ]
  },
  "references-count": 90,
  "journal-issue": {
    "issue": "8",
    "published-print": {
      "date-parts": [
        [
          2001,
          2,
          22
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1337864",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2001,
        2,
        22
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        2001,
        2,
        22
      ]
    ]
  }
}