DOI: 10.1063/1.468148. Coupled-cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks

Coupled-cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks

10.1063/1.468148

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

By representing orbital products in an expansion basis, certain classes of two-electron integrals are approximated for use in CCSD(T) calculations (singles and doubles coupled-cluster plus a perturbational estimate of the effects of connected triple excitations). This leads to a very large reduction in disk storage and input/output requirements, with usually only a modest increase in computational effort. The new procedure will allow very large CCSD(T) calculations to be undertaken, limited only by available processor time. Using the molecular basis as the expansion basis, explicit numerical comparisons of equilibrium geometries, harmonic frequencies, and energy differences indicate that the error due to the use of approximate integrals is less than the error associated with truncation of the molecular basis set.

Bibliography

Rendell, A. P., & Lee, T. J. (1994). Coupled-cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks. The Journal of Chemical Physics, 101(1), 400â408.

Authors 2

Alistair P. Rendell (first)
Timothy J. Lee (additional)

References 52 Referenced 189

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:02 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 7:31 a.m.)
Indexed	1 week ago (Aug. 27, 2025, 12:30 p.m.)
Issued	31 years, 2 months ago (July 1, 1994)
Published	31 years, 2 months ago (July 1, 1994)
Published Print	31 years, 2 months ago (July 1, 1994)

Funders 0

None

BibTeX

@article{Rendell_1994, title={Coupled-cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks}, volume={101}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.468148}, DOI={10.1063/1.468148}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rendell, Alistair P. and Lee, Timothy J.}, year={1994}, month=jul, pages={400–408} }

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      "URL": "https://pubs.aip.org/jcp/article/101/1/400/530110/Coupled-cluster-theory-employing-approximate"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        1994,
        7,
        1
      ]
    ]
  },
  "references-count": 52,
  "journal-issue": {
    "issue": "1",
    "published-print": {
      "date-parts": [
        [
          1994,
          7,
          1
        ]
      ]
    }
  },
  "URL": "http://dx.doi.org/10.1063/1.468148",
  "relation": {},
  "ISSN": [
    "0021-9606",
    "1089-7690"
  ],
  "subject": [],
  "published-other": {
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      [
        1994,
        7,
        1
      ]
    ]
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  "published": {
    "date-parts": [
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        1994,
        7,
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  }
}