Provided by: psi3_3.4.0-6ubuntu1_amd64

**NAME**

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

**DESCRIPTION**

The programdetcasmanmanages 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 programdetcas.

**FILES** **REQUIRED**

input.dat - Input file

**FILES** **UPDATED**

output.dat - Output file

**INPUT** **FORMAT**

NCASITER=integerThe 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 forDETCIandDETCASfor setting the convergence criteria.SCALE_CONV=doubleThe 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)