Specifies the states between which NAC is computed.
alignreorder
(none)
Option to reorder molecular orbitals (MO) and X components.
[NAC] Details
The **nac** section handles Non-Adiabatic Coupling (NAC) calculations.
dt: Set the distortion time in atomic units (1 au = 0.02418884254 fs) for runtype=NACME.
Details: If dt=1, the NACME value is just the state overlap difference, which can be divided either by time or geometric distortion.
Note: Computes all combinations of states of nstate from \[tdhf\]. runtype=NACME requires a previous point as a JSON file provided by the FILE2 keyword.
dx: Set the distortion for runtype=NAC (in Bohr).
states: Specifies the combination of states for each NAC calculation.