NAC

[NAC]: Non-Adiabatic Coupling (NAC) Options

[NAC] Defaults

Keyword	Default	Description
type	numerical	Method for NAC calculation.
dt	1	Time step for NAC calculation.
dx	0.0001	Step size for coordinate displacement.
bp	False	(No description provided)
nproc	1	Number of processors to use.
restart	False	Option to restart NAC calculation.
clean	False	Option to clean up intermediate files.
states	1 2	Specifies the states between which NAC is computed.
align	(reorder)	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.

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