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Calculated Raman overtone intensities for H2 and D2
Dynamic dipole polarizabilities pertinent to the Raman intensities of the fundamental and first two overtones of H2 and D2 have been calculated. To do this an energy-shifted sum-over-states formula ha...
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A complete basis set model chemistry. III. The complete basis set-quadratic configuration interaction family of methods
The major source of error in most ab initio calculations of molecular energies is the truncation of the one-electron basis set. A family of complete basis set (CBS) quadratic CI (QCI) model chemistrie...

A complete basis set model chemistry. II. Open-shell systems and the total energies of the first-row atoms

J. Chem. Phys. 94, 6081 (1991); doi:10.1063/1.460447

Issue Date: 1 May 1991

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G. A. Petersson and Mohammad A. Al-Laham
Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, Connecticut 06457
The major source of error in most ab initio calculations of molecular energies is the truncation of the one-electron basis set. An open-shell complete basis set (CBS) model chemistry, based on the unrestricted Hartree–Fock (UHF) zero-order wave function, is defined to include corrections for basis set truncation errors. The total correlation energy for the first-row atoms is calculated using the unrestricted Møller–Plesset perturbation theory, the quadratic configuration interaction (QCI) method, and the CBS extrapolation. The correlation energies of the atoms He, Li, Be, B, C, N, O, F, and Ne, calculated using atomic pair natural orbital (APNO) basis sets, vary from 85.1% to 95.5% of the experimental correlation energies. However, extrapolation using the asymptotic convergence of the pair natural orbital expansions retrieves from 99.3% to 100.6% of the experimental correlation energies for these atoms. The total extrapolated energies (ESCF+Ecorrelation) are then in agreement with experiment to within ±0.0012 hartree (root-mean-square deviation) and represent the most accurate total energy calculations yet reported for the first-row atoms. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 14 September 1990; accepted 14 January 1991
Permalink: http://link.aip.org/link/?JCPSA6/94/6081/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1990-91

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