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detcasman - Online in the Cloud

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This is the command detcasman that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator

PROGRAM:

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.

8 Oct, 1998 detcasman(1)

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