DOI: 10.1063/1.456415. Gaussian-1 theory: A general procedure for prediction of molecular energies

Gaussian-1 theory: A general procedure for prediction of molecular energies

10.1063/1.456415

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A general procedure is developed for the computation of the total energies of molecules at their equilibrium geometries. Ab initio molecular orbital theory is used to calculate electronic energies by a composite method, utilizing large basis sets (including diffuse-sp, double-d and f-polarization functions) and treating electron correlation by Mo/ller–Plesset perturbation theory and by quadratic configuration interaction. The theory is also used to compute zero-point vibrational energy corrections. Total atomization energies for a set of 31 molecules are found to agree with experimental thermochemical data to an accuracy greater than 2 kcal mol−1 in most cases. Similar agreement is achieved for ionization energies, electron and proton affinities. Residual errors are assessed for the total energies of neutral atoms.

Bibliography

Pople, J. A., Head-Gordon, M., Fox, D. J., Raghavachari, K., & Curtiss, L. A. (1989). Gaussian-1 theory: A general procedure for prediction of molecular energies. The Journal of Chemical Physics, 90(10), 5622â5629.

Authors 5

John A. Pople (first)
Martin Head-Gordon (additional)
Douglas J. Fox (additional)
Krishnan Raghavachari (additional)
Larry A. Curtiss (additional)

References 26 Referenced 1,391

{'key': '2024021007360996200_r1'}
10.1103/PhysRev.46.618 / Phys. Rev. (1934)
10.1063/1.453520 / J. Chem. Phys. (1987)
{'key': '2024021007360996200_r4', 'first-page': '307', 'volume': 'S17', 'year': '1983', 'journal-title': 'Int. J. Quantum Chem.'} / Int. J. Quantum Chem. (1983)
10.1021/j100257a013 / J. Phys. Chem. (1985)
10.1007/BF00533485 / Theor. Chim. Acta. (1973)
{'key': '2024021007360996200_r6'}
10.1021/ja00509a013 / J. Am. Chem. Soc. (1979)
10.1063/1.438955 / J. Chem. Phys. (1980)
10.1063/1.447079 / J. Chem. Phys. (1984)
10.1007/BF00698753 / Theor. Chim. Acta. (1985)
10.1063/1.448718 / J. Chem. Phys. (1985)
10.1016/0009-2614(87)80545-6 / Chem. Phys. Lett. (1987)
{'key': '2024021007360996200_r13'}
{'key': '2024021007360996200_r14', 'first-page': '269', 'volume': '15', 'year': '1981', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. (1981)
{'key': '2024021007360996200_r15'}
{'key': '2024021007360996200_r16', 'volume': '14', 'year': '1985', 'journal-title': 'J. Phys. Chem. Ref. Data'} / J. Phys. Chem. Ref. Data (1985)
{'key': '2024021007360996200_r17', 'volume': '11', 'year': '1982', 'journal-title': 'J. Phys. Chem. Ref. Data'} / J. Phys. Chem. Ref. Data (1982)
10.1021/j100285a035 / J. Phys. Chem. (1987)
10.1021/j100297a034 / J. Phys. Chem. (1987)
10.1021/j100315a007 / J. Phys. Chem. (1988)
10.1063/1.455457 / J. Chem. Phys. (1988)
10.1063/1.454303 / J. Chem. Phys. (1988)
10.1002/jcc.540070312 / J. Comput. Chem. (1986)
10.1016/0009-2614(88)80190-8 / Chem. Phys. Lett. (1988)
10.1103/PhysRevA.9.17 / Phys. Rev. A (1974)

Dates

Type	When
Created	23 years ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 4:32 a.m.)
Indexed	1 day, 19 hours ago (Aug. 19, 2025, 6:32 a.m.)
Issued	36 years, 3 months ago (May 15, 1989)
Published	36 years, 3 months ago (May 15, 1989)
Published Print	36 years, 3 months ago (May 15, 1989)

Funders 0

None

BibTeX

@article{Pople_1989, title={Gaussian-1 theory: A general procedure for prediction of molecular energies}, volume={90}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.456415}, DOI={10.1063/1.456415}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Pople, John A. and Head-Gordon, Martin and Fox, Douglas J. and Raghavachari, Krishnan and Curtiss, Larry A.}, year={1989}, month=may, pages={5622–5629} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        19
      ]
    ],
    "date-time": "2025-08-19T10:32:17Z",
    "timestamp": 1755599537683
  },
  "reference-count": 26,
  "publisher": "AIP Publishing",
  "issue": "10",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1989,
        5,
        15
      ]
    ]
  },
  "abstract": "<jats:p>A general procedure is developed for the computation of the total energies of molecules at their equilibrium geometries. Ab\u2008initio molecular orbital theory is used to calculate electronic energies by a composite method, utilizing large basis sets (including diffuse-sp, double-d and f-polarization functions) and treating electron correlation by Mo/ller\u2013Plesset perturbation theory and by quadratic configuration interaction. The theory is also used to compute zero-point vibrational energy corrections. Total atomization energies for a set of 31 molecules are found to agree with experimental thermochemical data to an accuracy greater than 2 kcal\u2009mol\u22121 in most cases. Similar agreement is achieved for ionization energies, electron and proton affinities. Residual errors are assessed for the total energies of neutral atoms.</jats:p>",
  "DOI": "10.1063/1.456415",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2002,
        7,
        26
      ]
    ],
    "date-time": "2002-07-26T13:10:26Z",
    "timestamp": 1027689026000
  },
  "page": "5622-5629",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 1391,
  "title": "Gaussian-1 theory: A general procedure for prediction of molecular energies",
  "prefix": "10.1063",
  "volume": "90",
  "author": [
    {
      "given": "John A.",
      "family": "Pople",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213"
        }
      ]
    },
    {
      "given": "Martin",
      "family": "Head-Gordon",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213"
        }
      ]
    },
    {
      "given": "Douglas J.",
      "family": "Fox",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213"
        }
      ]
    },
    {
      "given": "Krishnan",
      "family": "Raghavachari",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "AT&T Bell Laboratories, Murray Hill, New Jersey 07974"
        }
      ]
    },
    {
      "given": "Larry A.",
      "family": "Curtiss",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Chemical Technology Division/Materials Science Program, Argonne National Laboratory, Argonne, Illinois 60439"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024021007360996200_r1"
    },
    {
      "key": "2024021007360996200_r2",
      "doi-asserted-by": "crossref",
      "first-page": "618",
      "DOI": "10.1103/PhysRev.46.618",
      "volume": "46",
      "year": "1934",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024021007360996200_r3",
      "doi-asserted-by": "crossref",
      "first-page": "5968",
      "DOI": "10.1063/1.453520",
      "volume": "87",
      "year": "1987",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021007360996200_r4",
      "first-page": "307",
      "volume": "S17",
      "year": "1983",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "2024021007360996200_r4a",
      "doi-asserted-by": "crossref",
      "first-page": "2198",
      "DOI": "10.1021/j100257a013",
      "volume": "89",
      "year": "1985",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021007360996200_r5",
      "doi-asserted-by": "crossref",
      "first-page": "213",
      "DOI": "10.1007/BF00533485",
      "volume": "28",
      "year": "1973",
      "journal-title": "Theor. Chim. Acta."
    },
    {
      "key": "2024021007360996200_r6"
    },
    {
      "key": "2024021007360996200_r7",
      "doi-asserted-by": "crossref",
      "first-page": "4085",
      "DOI": "10.1021/ja00509a013",
      "volume": "101",
      "year": "1979",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "2024021007360996200_r8",
      "doi-asserted-by": "crossref",
      "first-page": "650",
      "DOI": "10.1063/1.438955",
      "volume": "72",
      "year": "1980",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021007360996200_r9",
      "doi-asserted-by": "crossref",
      "first-page": "3265",
      "DOI": "10.1063/1.447079",
      "volume": "80",
      "year": "1984",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021007360996200_r10",
      "doi-asserted-by": "crossref",
      "first-page": "87",
      "DOI": "10.1007/BF00698753",
      "volume": "68",
      "year": "1985",
      "journal-title": "Theor. Chim. Acta."
    },
    {
      "key": "2024021007360996200_r11",
      "doi-asserted-by": "crossref",
      "first-page": "4607",
      "DOI": "10.1063/1.448718",
      "volume": "82",
      "year": "1985",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021007360996200_r12",
      "doi-asserted-by": "crossref",
      "first-page": "481",
      "DOI": "10.1016/0009-2614(87)80545-6",
      "volume": "138",
      "year": "1987",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021007360996200_r13"
    },
    {
      "key": "2024021007360996200_r14",
      "first-page": "269",
      "volume": "15",
      "year": "1981",
      "journal-title": "Int. J. Quantum Chem. Symp."
    },
    {
      "key": "2024021007360996200_r15"
    },
    {
      "key": "2024021007360996200_r16",
      "volume": "14",
      "year": "1985",
      "journal-title": "J. Phys. Chem. Ref. Data"
    },
    {
      "key": "2024021007360996200_r17",
      "volume": "11",
      "year": "1982",
      "journal-title": "J. Phys. Chem. Ref. Data"
    },
    {
      "key": "2024021007360996200_r18",
      "doi-asserted-by": "crossref",
      "first-page": "155",
      "DOI": "10.1021/j100285a035",
      "volume": "91",
      "year": "1987",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021007360996200_r18a",
      "doi-asserted-by": "crossref",
      "first-page": "3637",
      "DOI": "10.1021/j100297a034",
      "volume": "91",
      "year": "1987",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021007360996200_r18b",
      "doi-asserted-by": "crossref",
      "first-page": "894",
      "DOI": "10.1021/j100315a007",
      "volume": "92",
      "year": "1988",
      "journal-title": "J. Phys. Chem."
    },
    {
      "key": "2024021007360996200_r19",
      "doi-asserted-by": "crossref",
      "first-page": "614",
      "DOI": "10.1063/1.455457",
      "volume": "89",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021007360996200_r19a",
      "doi-asserted-by": "crossref",
      "first-page": "7405",
      "DOI": "10.1063/1.454303",
      "volume": "88",
      "year": "1988",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024021007360996200_r20",
      "doi-asserted-by": "crossref",
      "first-page": "349",
      "DOI": "10.1002/jcc.540070312",
      "volume": "7",
      "year": "1986",
      "journal-title": "J. Comput. Chem."
    },
    {
      "key": "2024021007360996200_r21",
      "doi-asserted-by": "crossref",
      "first-page": "359",
      "DOI": "10.1016/0009-2614(88)80190-8",
      "volume": "145",
      "year": "1988",
      "journal-title": "Chem. Phys. Lett."
    },
    {
      "key": "2024021007360996200_r22",
      "doi-asserted-by": "crossref",
      "first-page": "17",
      "DOI": "10.1103/PhysRevA.9.17",
      "volume": "9",
      "year": "1974",
      "journal-title": "Phys. Rev. A"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/90/10/5622/18976621/5622_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/90/10/5622/18976621/5622_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        10
      ]
    ],
    "date-time": "2024-02-10T09:32:13Z",
    "timestamp": 1707557533000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/90/10/5622/95596/Gaussian-1-theory-A-general-procedure-for"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1989,
        5,
        15
      ]
    ]
  },
  "references-count": 26,
  "journal-issue": {
    "issue": "10",
    "published-print": {
      "date-parts": [
        [
          1989,
          5,
          15
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.456415",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1989,
        5,
        15
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1989,
        5,
        15
      ]
    ]
  }
}