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Appendix A. Keyword Reference |  |
| CIMAX | ||
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Appendix A. Keyword Reference | |
CIMAX — Specify the maximum number of microstates.
CIMAX=nCIMAX=ALL
n
Specifies the maximum number of microstates which can be used in the expansions of the CI
eigenstates. The default value is 1200. If the initial number of possible microstates exceeds
n then the final number of microstates is reduced to
n or less using AMPAC’s
perturbative selection of microstates.
Specifies that all of the possible microstates are to be kept. For large CI calcuations where the number of initial CI microstates exceeds 1200, this keyword is needed if you wish to keep all of them. The user should be careful in using this keyword because a large untruncated CI calcuation may be extremely slow or even fail due to lack of sufficient memory.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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| CIGAP |  |
CI-OK |