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.

DENOUT

In a MOPAC calculation, the density matrix at the end of the calculation is to be output in a form suitable for input in another job. If an automatic dump due to the time being exceeded occurs during the current run, and DENOUT is present, then the density matrix will also be output. (see RESTART).  The density matrix file is unformatted.  To output the formatted file, use DENOUTF.

In both formatted and unformatted density files, the layout of the data is: Number of atomic orbitals, number of atoms, lower half triangle of density matrix elements.  When the density file is used in a subsequent calculation, the number of atomic orbitals and number of atoms is compared with that expected.  If they are different, an error message is printed, and the run is stopped.

In a MOZYME calculation, the LMOs at the end of the calculation are to be output in a form suitable for input in another job. If an automatic dump due to the time being exceeded occurs during the current run, and DENOUT is present, then the density matrix will also be output. (see RESTART).  The formatted option, DENOUTF, is not available .

The opposite of DENOUT is OLDENS