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One-electron density matrices and energy gradients in second-order electron propagator theory

J. Chem. Phys. 96, 8379 (1992); doi:10.1063/1.462291

Issue Date: 1 June 1992

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Jerzy Cioslowski
Department of Chemistry and Supercomputer Computations Research Institute, Florida State University, Tallahassee, Florida 32306-3006

J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
A formalism for evaluation of the effective first-order density matrices associated with second-order electron propagator theory is described. Computer implementation of this formalism affords first-order density properties, such as dipole moments, and energy gradients. Given an initial state with N electrons, this approach enables geometry optimization of the ground and excited electronic states of species with N−1 and N+1 electrons. The performance of the present method is assessed with test calculations on the formyl radical. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 7 February 1992; accepted 28 February 1992
Permalink: http://link.aip.org/link/?JCPSA6/96/8379/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Sy
    Electronic structure of atoms and molecules: theory Specific calculations and results Density functional methods (local density approximation, local spin density approximation), X methods
  • 31.50.+w
    Electronic structure of atoms and molecules: theory Excited states
  • YEAR: 1992

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ISSN:
0021-9606 (print)   1089-7690 (online)
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