DUMDUM: A Computer Code to Generate an Initial Density Matrix for Ab Initio MO-LCAO-SCF Calculations.

摘要

This report describes the development of and provides documentation for the use of a computer code named DUMDUM. The code generates an initial guess at a one-electron density matrix for use as input to an ab initio MO-LCAO-SCF calculation. The rationale for writing the code are discussed, and examples of its use are presented.