Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

DENSITY

At the end of a MOPAC job, when results are being printed, the density matrix is also printed. For RHF the normal density matrix is printed. For UHF the sum of the alpha and beta density matrices is printed.

If density is not requested, then the diagonal of the density matrix, i.e., the electron density on the atomic orbitals, will be printed.

Excited state density matrices

When an excited state is calculated using the MECI method (see Multi-Electron Configuration Interaction method in Theory) the corresponding density matrix is constructed.  Keywords that cause MECI to be used are `C.I.=text <ci=nm.html>`__, `OPEN <open.html>`__, `EXCITED <excited.html>`__,  and `MICROS <micros.html>`__. When DENSITY is present, the excited state density matrix is printed. The excited state used in constructing the density matrix is indicated in the MECI output by a “+” sign next to the state number in the list of state energies (state energies are printed when keyword `MECI <meci.html>`__ is present)  For transition dipoles or oscillator strength, also see the polarization values in the MECI output.