Improved Initial Guess of the Density Matrix

One of the challenges associated with using a Gaussian basis set electronic structure code is that the convergence of the SCF depends on the quality of the initial guess. During this project, code has been written which allows the density matrix to be constructed based on smaller (usually simpler and less expensive) computations. There are several instances where this code may be useful, for example:

Daniel R. Jones 2011-12-06