20 THE CI PROGRAM
Multiconfiguration reference internally contracted configuration interaction
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:
- Do not stop if no convergence.
- Do calculation integral direct.
- Do not include singly external configurations.
- Do not include doubly external configurations (not valid for single reference methods).
- Maximum number of iterations.
- Maximum number of microiterations (for internals).
- Denominator shift for update of internal configurations.
- Denominator shift for update of singles.
- Denominator shift for update of doubles.
- Convergence threshold for the energy.
- Convergence threshold for the CI-vector. This applies to the
square sum of the changes of the CI-coefficients.
- 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.
- 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.