Keyword category:

Restart, Special Output

DENMAT

Description

The density matrix at the end of the calculation is printed as a formatted ASCII text file (jobname.dmt). Rather than generating an initial guess density matrix, the output density matrix can be used as input for a subsequent calculation using the keyword OLDMAT. This allows the user to manually alter a density matrix and start a new calculation with this altered matrix as the initial guess for the SCF procedure. Caution: Manual alteration of the density matrix may cause unpredictable results.

See also:

OLDMAT, DENOUT