DENMAT

DENMAT
	Appendix A. Keyword Reference

Name

DENMAT — Density matrix will be written to disk in ASCII format.

Synopsis

 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.

Abbreviation:

DENM

Requires:

none

Default value: