In addition to the normal TDDFT job controls variables described in Section 7.3.3, there are several others to request TDDFT(MI). Note that only single-point energies (not gradients) are available for this method.
TDDFT_MI
TDDFT_MI
Perform an TDDFT(MI) calculation
TYPE:
LOGICAL
DEFAULT:
FALSE
OPTIONS:
FALSE
Do not perform an TDDFT(MI) calculation
TRUE
Perform an TDDFT(MI) calculation
RECOMMENDATION:
False
MI_ACTIVE_FRAGMENT
MI_ACTIVE_FRAGMENT
Sets the active fragment
TYPE:
INTEGER
DEFAULT:
NO DEFAULT
OPTIONS:
Specify the fragment on which the TDDFT calculation is to be performed, for LEA-TDDFT(MI).
RECOMMENDATION:
None
MI_LEA
MI_LEA
Controls the LEA-TDDFT(MI) methods
TYPE:
INTEGER
DEFAULT:
NO DEFAULT
OPTIONS:
0
The LEA0 method
1
The LEA-Q method
2
The LEAc method
RECOMMENDATION:
1