Affiliation:
1. Theoretische Chemie, Gesamthochschule Siegen
Abstract
Abstract
A natural orbital multiconfigurational SCF formalism has been applied to the closed shell Hartree theory with orthonormal orbitals. A prescription is given for constructing a single, one-electron Hamiltonian with which one can determine all the occupied orbitals. The formalism is suited to the matrix formulation of the orthogonalized Hartree theory for polyatomic systems.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics
Cited by
3 articles.
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