HartreeFock Theory with Nonorthogonal Basis Functions
Abstract
Solutions of the HartreeFock selfconsistentfield 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 manyelectron 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.
 Publication:

Physical Review
 Pub Date:
 June 1959
 DOI:
 10.1103/PhysRev.114.1528
 Bibcode:
 1959PhRv..114.1528M