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  • ATOMIC AND MOLECULAR PHYSICS  (3)
  • 2000-2004
  • 1990-1994
  • 1980-1984  (3)
  • 1
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    Half-projected Hartree-Fock calculations on several small molecules (1981)
    In:  Other Sources
    Details
    Publication Date: 2011-08-18
    Description: The half-projected Hartree-Fock (HPHF) method is examined with respect to its ability to obtain molecular correlation, describe molecular potential energy surfaces, and provide a one-particle basis for more elaborate treatments. The equivalence, aside from questions of efficiency, of two different HPHF algorithms is demonstrated. The results of calculations on H2O, C2, N2, and CH2 indicate that the performance of the HPHF method, with spin projection in appropriate cases, is roughly equivalent to limited MCSCF treatments. In particular, a small but important fraction of the correlation energy, qualitatively correct potential energy surfaces, and good one-particle orbital bases are obtained.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 74; May 1
    Format: text
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    NASA TECHNICAL REPORTS
  • 2
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    On the use of corresponding orbitals in the calculation of nonorthogonal transition moments (1981)
    In:  Other Sources
    Details
    Publication Date: 2019-06-28
    Description: Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations become an easily managed task. Sample full valence calculations on several states of O2(+) and OF are also presented.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 74; June 15
    Format: text
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    NASA TECHNICAL REPORTS
  • 3
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    Ab initio projected-unrestricted Hartree-Fock calculation of some potential energy curves for carbonyl fluoride (1980)
    In:  Other Sources
    Details
    Publication Date: 2019-06-28
    Description: Some potential energy curves for CF2O were calculated using projected-unrestricted Hartree-Fock (PUHF) theory. The calculations employed a contracted (4s 3p) Gaussian-type atomic orbital basis set. Bound states were found for the X-tilde 1A1 and 1,3A2 states while the 1,3B1 and 1,3B2 states were repulsive in the valence representation. The merits of the PUHF treatment for excited states are discussed. The results are discussed in terms of available experimental information and previous calculations with particular emphasis on the question of the photolysis channels open in the solar spectral region.
    Keywords: ATOMIC AND MOLECULAR PHYSICS
    Type: Journal of Chemical Physics; 73; Nov. 1
    Format: text
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    NASA TECHNICAL REPORTS
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