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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
- NCASITER = integer
- The number of orbital optimization iterations to be carried out. The
driver will stop when this many iterations have been completed, 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.