Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
92 (1990), S. 4372-4373
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The Kohn variational principle for the (negative) logarithmic derivative can be used to solve the Schrödinger equation variationally for given energies in the continuum. The MCSCF formulation of the problem permits the optimization of the configuration expansion coefficients as well as the orbitals, out of which the configuration state functions are constructed. We elucidate the correspondence between the variational determination of the orbitals and the Configuration-Interaction approach.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.457745
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