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Hartree-Fock solutions as a quasidiabatic basis for Non-Orthogonal Configuration Interaction
 

Summary: Hartree-Fock solutions as a quasidiabatic basis for Non-Orthogonal Configuration
Interaction
Alex J. W. Thom
Department of Chemistry, University of California Berkeley, California, 94720
Martin Head-Gordon
Department of Chemistry, University of California Berkeley,
California, 94720 and Chemical Sciences Division,
Lawrence Berkeley National Laboratory, Berkeley, California, 94720
(Dated: September 30, 2009)
Using the method of SCF metadynamics, we locate some of the low-energy solutions to the
Hartree-Fock (HF) equations on LiF and O3. The located solutions qualitatively resemble the adia-
batic electronic states in these systems. We formulate the method of non-orthogonal Configuration
Interaction (CI) to interact these solutions, with cubic scaling with system size, and quadratic scal-
ing with the number of solutions. The resultant solutions display the avoided crossings and, in O3,
a conical intersection expected of the adiabatic states. In LiF the relevant solutions coalesce and
disappear from Unrestricted HF space indicating a more general HF theory is required.
We have recently reported the method of Self-
Consistent Field (SCF) Metadynamics[1] which enables
multiple solutions to the SCF equations (the stationary
values of the energy as a function of the electron density)

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry