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One-electron density matrices and energy gradients in the random phase approximation

J. Chem. Phys. 101, 6743 (1994); doi:10.1063/1.468366

Issue Date: 15 October 1994

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J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Energy gradients and effective one-electron density matrices corresponding to excitation energies calculated with the random phase approximation of the polarization propagator are derived. Combination of these results with second-order ground state energies yields final state total energies and their gradients. Geometry optimizations and evaluations of one-electron properties are performed for excited states of formaldehyde. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 31 May 1994; accepted 28 June 1994
Permalink: http://link.aip.org/link/?JCPSA6/101/6743/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.50.+w
    Electronic structure of atoms and molecules: theory Excited states
  • 33.70.Ca
    Molecular spectra and interactions of molecules with photons Intensities and shapes of molecular spectral lines and bands Oscillator and band strengths, transition moments, and FranckCondon factors
  • 31.20.Lr
    Electronic structure of atoms and molecules: theory Specific calculations and results Statistical model calculations (ThomasFermi and ThomasFermiDirac models)
  • YEAR: 1994

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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REFERENCES (12)
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