21 THE CI PROGRAM

Multiconfiguration reference internally contracted configuration interaction

Bibliography:

H.-J. Werner and P.J. Knowles, J. Chem. Phys. 89, 5803 (1988).
P.J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).

All publications resulting from use of this program must acknowledge the above. See also:

H.-J. Werner and E.A. Reinsch, J. Chem. Phys. 76, 3144 (1982).
H.-J. Werner, Adv. Chem. Phys. 59, 1 (1987).

The command CI or CI-PRO calls the program. The command CISD calls fast closed-shell CISD program. The command QCI calls closed-shell quadratic CI program. The command CCSD calls closed-shell coupled-cluster program.

The following options may be specified on the command line:

NOCHECK

Do not stop if no convergence.

DIRECT

Do calculation integral direct.

NOSING

Do not include singly external configurations.

NOPAIR

Do not include doubly external configurations (not valid for single reference methods).

MAXIT=value

Maximum number of iterations.

MAXITI=value

Maximum number of microiterations (for internals).

SHIFTI=value

Denominator shift for update of internal configurations.

SHIFTS=value

Denominator shift for update of singles.

SHIFTP=value

Denominator shift for update of doubles.

THRDEN=value

Convergence threshold for the energy.

THRVAR=value

Convergence threshold for the CI-vector. This applies to the square sum of the changes of the CI-coefficients.