Phys. Rev. 114, 1528–1529 (1959)Hartree-Fock Theory with Nonorthogonal Basis FunctionsReceived 19 January 1959; published in the issue dated June 1959 Solutions of the Hartree-Fock self-consistent-field equations can be approximated by linear combination of a set of basis functions: the equations then assume a matrix form, as shown by Roothaan. It is possible, however, to obtain the required variational solution of the many-electron problem much more directly by an iterative construction of the density matrix. This method, first developed by the author for expansion in terms of orthogonal basis functions, is extended to the case of a nonorthogonal set. © 1959 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRev.114.1528
DOI:
10.1103/PhysRev.114.1528
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