DOI: 10.1063/1.1701223. Least-Squares Local-Energy Method for Molecular Energy Calculations Using Gauss Quadrature Points

Least-Squares Local-Energy Method for Molecular Energy Calculations Using Gauss Quadrature Points

10.1063/1.1701223

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The least-squares local-energy method previously described and tested in calculations on H2+ has been further tested on H2+, He, and H2. The theory of Gauss quadrature is used to provide a better basis of points over which to average the local-energy. The electronic energy is easily calculated to six significant figures for H2+ and to three or four significant figures for He and H2.

Bibliography

Frost, A. A., Kellogg, R. E., Gimarc, B. M., & Scargle, J. D. (1961). Least-Squares Local-Energy Method for Molecular Energy Calculations Using Gauss Quadrature Points. The Journal of Chemical Physics, 35(3), 827â831.

Authors 4

A. A. Frost (first)
R. E. Kellogg (additional)
B. M. Gimarc (additional)
J. D. Scargle (additional)

References 11 Referenced 41

10.1063/1.1723712 / J. Chem. Phys. (1942)
10.1103/RevModPhys.32.313 / Revs. Modern Phys. (1960)
{'key': '2024020820093544600_r3'}
{'key': '2024020820093544600_r4', 'first-page': '215', 'volume': 'A246', 'year': '1953', 'journal-title': 'Phil. Trans. Roy. Soc. (London)'} / Phil. Trans. Roy. Soc. (London) (1953)
10.1103/PhysRev.112.1649 / Phys. Rev. (1958)
10.1103/PhysRev.115.1216 / Phys. Rev. (1959)
{'key': '2024020820093544600_r6', 'first-page': '857', 'volume': '51', 'year': '1937', 'journal-title': 'Phys. Rev.'} / Phys. Rev. (1937)
{'key': '2024020820093544600_r7'}
10.1007/BF01375457 / Z. Physik (1929)
10.1063/1.1749252 / J. Chem. Phys. (1933)
10.1007/BF01332751 / Z. Physik (1953)

Dates

Type	When
Created	21 years, 1 month ago (July 20, 2004, 6:07 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 3:09 p.m.)
Indexed	1 month, 3 weeks ago (July 2, 2025, 11:15 a.m.)
Issued	63 years, 11 months ago (Sept. 1, 1961)
Published	63 years, 11 months ago (Sept. 1, 1961)
Published Print	63 years, 11 months ago (Sept. 1, 1961)

Funders 0

None

BibTeX

@article{Frost_1961, title={Least-Squares Local-Energy Method for Molecular Energy Calculations Using Gauss Quadrature Points}, volume={35}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1701223}, DOI={10.1063/1.1701223}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Frost, A. A. and Kellogg, R. E. and Gimarc, B. M. and Scargle, J. D.}, year={1961}, month=sep, pages={827–831} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        7,
        2
      ]
    ],
    "date-time": "2025-07-02T15:15:37Z",
    "timestamp": 1751469337075
  },
  "reference-count": 11,
  "publisher": "AIP Publishing",
  "issue": "3",
  "content-domain": {
    "domain": [
      "pubs.aip.org"
    ],
    "crossmark-restriction": true
  },
  "published-print": {
    "date-parts": [
      [
        1961,
        9,
        1
      ]
    ]
  },
  "abstract": "<jats:p>The least-squares local-energy method previously described and tested in calculations on H2+ has been further tested on H2+, He, and H2. The theory of Gauss quadrature is used to provide a better basis of points over which to average the local-energy. The electronic energy is easily calculated to six significant figures for H2+ and to three or four significant figures for He and H2.</jats:p>",
  "DOI": "10.1063/1.1701223",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2004,
        7,
        20
      ]
    ],
    "date-time": "2004-07-20T22:07:31Z",
    "timestamp": 1090361251000
  },
  "page": "827-831",
  "update-policy": "http://dx.doi.org/10.1063/aip-crossmark-policy-page",
  "source": "Crossref",
  "is-referenced-by-count": 41,
  "title": "Least-Squares Local-Energy Method for Molecular Energy Calculations Using Gauss Quadrature Points",
  "prefix": "10.1063",
  "volume": "35",
  "author": [
    {
      "given": "A. A.",
      "family": "Frost",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, Northwestern University, Evanston, Illinois"
        }
      ]
    },
    {
      "given": "R. E.",
      "family": "Kellogg",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, Northwestern University, Evanston, Illinois"
        }
      ]
    },
    {
      "given": "B. M.",
      "family": "Gimarc",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, Northwestern University, Evanston, Illinois"
        }
      ]
    },
    {
      "given": "J. D.",
      "family": "Scargle",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, Northwestern University, Evanston, Illinois"
        }
      ]
    }
  ],
  "member": "317",
  "reference": [
    {
      "key": "2024020820093544600_r1",
      "doi-asserted-by": "crossref",
      "first-page": "240",
      "DOI": "10.1063/1.1723712",
      "volume": "10",
      "year": "1942",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020820093544600_r2",
      "doi-asserted-by": "crossref",
      "first-page": "313",
      "DOI": "10.1103/RevModPhys.32.313",
      "volume": "32",
      "year": "1960",
      "journal-title": "Revs. Modern Phys."
    },
    {
      "key": "2024020820093544600_r3"
    },
    {
      "key": "2024020820093544600_r4",
      "first-page": "215",
      "volume": "A246",
      "year": "1953",
      "journal-title": "Phil. Trans. Roy. Soc. (London)"
    },
    {
      "key": "2024020820093544600_r5",
      "doi-asserted-by": "crossref",
      "first-page": "1649",
      "DOI": "10.1103/PhysRev.112.1649",
      "volume": "112",
      "year": "1958",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024020820093544600_r5a",
      "doi-asserted-by": "crossref",
      "first-page": "1216",
      "DOI": "10.1103/PhysRev.115.1216",
      "volume": "115",
      "year": "1959",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024020820093544600_r6",
      "first-page": "857",
      "volume": "51",
      "year": "1937",
      "journal-title": "Phys. Rev."
    },
    {
      "key": "2024020820093544600_r7"
    },
    {
      "key": "2024020820093544600_r8",
      "doi-asserted-by": "crossref",
      "first-page": "347",
      "DOI": "10.1007/BF01375457",
      "volume": "54",
      "year": "1929",
      "journal-title": "Z. Physik"
    },
    {
      "key": "2024020820093544600_r9",
      "doi-asserted-by": "crossref",
      "first-page": "825",
      "DOI": "10.1063/1.1749252",
      "volume": "1",
      "year": "1933",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "2024020820093544600_r10",
      "doi-asserted-by": "crossref",
      "first-page": "488",
      "DOI": "10.1007/BF01332751",
      "volume": "134",
      "year": "1953",
      "journal-title": "Z. Physik"
    }
  ],
  "container-title": "The Journal of Chemical Physics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/35/3/827/18823182/827_1_online.pdf",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "syndication"
    },
    {
      "URL": "https://pubs.aip.org/aip/jcp/article-pdf/35/3/827/18823182/827_1_online.pdf",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        2,
        8
      ]
    ],
    "date-time": "2024-02-08T20:09:45Z",
    "timestamp": 1707422985000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.aip.org/jcp/article/35/3/827/380467/Least-Squares-Local-Energy-Method-for-Molecular"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1961,
        9,
        1
      ]
    ]
  },
  "references-count": 11,
  "journal-issue": {
    "issue": "3",
    "published-print": {
      "date-parts": [
        [
          1961,
          9,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.1701223",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
    "date-parts": [
      [
        1961,
        9
      ]
    ]
  },
  "published": {
    "date-parts": [
      [
        1961,
        9,
        1
      ]
    ]
  }
}