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Methods of composite molecular wave functions. I. Variational principle and multiconfiguration SCF theory

✍ Scribed by Osamu Matsuoka

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
529 KB
Volume
20
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The Silverstone–Stuebing variational principle for the discontinuous wave functions of one‐electron systems is generalized for many‐electron systems. The variational functional of energy takes real or complex value. The condition that it is real is given. Using the generalized variational principle, a multiconfiguration SCF theory for the composite molecular wave function is formulated. According to the theory, we may divide the whole space into space‐filling cells, solve the SCF equations in each cell and build up the wave functions of the system by gathering the wave functions obtained in the cells. For use in the basis‐set expansion method, the SCF equations are rewritten as matrix forms in which only one‐ and two‐center integrals appear if an expansion center is located in each cell.

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