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Configuration Interaction / Spin State

MECI

MECI — Print information about CI microstates and transitions.

Usage

MECI
MECI=n.nnnn

Description

MECI

More detailed information about the CI calculation, such as the energies of the CI-active MOs and their AO coefficients, will be written to the AMPAC output file.

MECI=n.nnnn

For each microstate whose maximum CI coefficient for the final CI eigenstates is greater than the value n.nnnn, its contributions to all of the final CI eigenstates is written to the AMPAC output file. The default value is 0.1.

See Chapter 10, Configuration Interaction for a more complete discussion of AMPAC's CI capability.

Abbreviation:

none

Requires:

none

Required by:

none

Implies:

none

Default value:

0.1

See also:

C.I., DEBUG, JKPRINT, MATCI, DAVDBG.
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