debian man page for detcasman

detcasman(1)															      detcasman(1)

NAME
       detcasman - Determinant Configuration Interaction /
		    Complete Active Space Self-Consistent-Field
		    Program Manager

DESCRIPTION
       The  program  detcasman manages the orbital optimization in a complete-active-space self-consistent field (CASSCF) procedure.  It is a very
       simple program that runs the integral transformation, CI calculation, Lagrangian, and orbital rotation modules that  work  with	the  DETCI
       program.  The real work of orbital optimization is done in the program detcas.

FILES REQUIRED
	   input.dat	      - Input file

FILES UPDATED
	   output.dat	      - Output file

INPUT FORMAT
       NCASITER = integer
	      The  number  of  orbital	optimization  iterations to be carried out.  The driver will stop when this many iterations have been com-
	      pleted, or earlier if convergence has been achieved.  The default value is 30.  See the man pages for DETCI and DETCAS  for  setting
	      the convergence criteria.

       SCALE_CONV = double
	      The  scale factor to be used to determine the CI convergence from the previous iteration's orbital convergence.  We take the smaller
	      of the scaled and unscaled orbital gradients, and multiply this by the scale factor to determine the  CI	vector	convergence.   The
	      default is 0.01.

								    8 Oct, 1998 						      detcasman(1)