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

J. Chem. Phys. 90, 5622 (1989); doi:10.1063/1.456415

Issue Date: 15 May 1989

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John A. Pople, Martin Head-Gordon, and Douglas J. Fox
Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213

Krishnan Raghavachari
AT&T Bell Laboratories, Murray Hill, New Jersey 07974

Larry A. Curtiss
Chemical Technology Division/Materials Science Program, Argonne National Laboratory, Argonne, Illinois 60439
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 Møller–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. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 2 December 1988; accepted 25 January 1989
Permalink: http://link.aip.org/link/?JCPSA6/90/5622/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Ej
    Electronic structure of atoms and molecules: theory Specific calculations and results Ab initio MO calculations
  • 31.20.Ej
    Electronic structure of atoms and molecules: theory Specific calculations and results Ab initio MO calculations
  • YEAR: 1988-89

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (22)
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  6. As discussed in Ref. 9, there are two equivalent notations for the basis sets used in this work. For example, 6-31G*, 6-311G**, 6-311+G**, and 6-311G**(2df) are synonymous with 6-31G(d), 6-311G(d,p), 6-311+G(d,p) and 6-311G(2df,p), respectively.
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