detcasman(1) | detcasman(1) |

Complete Active Space Self-Consistent-Field

Program Manager

input.dat - Input file

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.

8 Oct, 1998 |