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20 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).

For excited state calculations:

P. J. Knowles and H.-J. Werner, Theor. Chim. Acta 84, 95 (1992).

For explicitly correlated MRCI (MRCI-F12):

T. Shiozaki, G. Knizia, and H.-J. Werner, J. Chem. Phys. 134, 034113 (2011);
T. Shiozaki and H.-J. Werner, J. Chem. Phys. 134, 184104 (2011);
T. Shiozaki and H.-J. Werner, Mol. Phys. 111, 607 (2013).

All publications resulting from use of the corresponding methods must acknowledge the above.

The first internally correlated MRCI program was described in:

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 or MRCI calls the MRCI program.
The command MRCI-F12 calls the explicitly correlated MRCI-F12 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.
SWAP|NOSWAP
If SWAP is given, the MRCI wavefunctions are reordered according to maximum overlap with the reference functions (this only applies in multi-state calculations). The default is NOSWAP, i.e. the states are ordered according to increasing MRCI energy.
ROTREF=value
If value=0 the cluster corrections are not printed for the rotated reference energies (cf. Section 20.7). If value=1 all corrections are printed. If value=-1 the 2009.1 behaviour is recovered.



Subsections

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