Constant Energy and Minimum Energy Orthogonalization

Publisher Website
Google Scholar
Abstract
The problem of orthogonalizing a set of orbitals is considered, noting that the energy calculated for a determinantal wavefunction is often changed by such a procedure. Rules are given for finding whether a particular determinantal wavefunction will, in fact, yield different results on orthogonalization of its basis set. A new orthogonalization procedure, minimum energy orthogonalization, is illustrated, and some of its possible uses are examined.