A Discussion of Some Aspects of the MCSCF Method

  • Ron Shepard
Chapter
Part of the NATO ASI Series book series (NSSB, volume 318)

Abstract

After a brief overview of the MCSCF (MultiConfiguration Self-Consistent-Field) method, a more detailed examination of the underlying model is undertaken. The problem of “multiple solutions” is examined with reference to the “symmetry-breaking” problem and with emphasis on single-state cases. It is argued that the most appropriate resolution of such problems is usually case-specific, and depends on the details of how the MCSCF wave function is being used to model the chemical system rather than on features characteristic of the MCSCF wave function itself. Finally, a recently introduced MCSCF wave function optimization method based on multidimensional trigonometric interpolation is briefly discussed.

Keywords

Wave Function Trial Wave Function Orbital Variation Exact Wave Function Wave Funetion 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Copyright information

© Springer Science+Business Media New York 1994

Authors and Affiliations

  • Ron Shepard
    • 1
  1. 1.Theoretical Chemistry Group, Chemistry DivisionArgonne National LaboratoryArgonneUSA

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