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 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.