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12.18 TDDFT for Molecular Interactions

12.18.2 Job Control

(December 20, 2021)

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:
       n 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