PROPERTIES

[PROPERTIES]: Options for Property Calculations of Charges, Gradient, NAC

[PROPERTIES] Defaults

Keyword	Default	Description
scf_prop	el_mom,mulliken	Properties to calculate for the reference SCF.
td_prop	False	Properties related to response theory.
grad	0	Specifies the state for gradient calculation.
nac	(none)	States between which NAC is computed.
soc	(none)	States between which SOC is computed (TBA).
export	False	Export option.
title	(none)	Title for the output.
back_door	False	Enables backdoor settings.

[PROPERTIES] Details

The **properties** section handles property calculations.

• scf_prop: Compute properties of the reference state.
  • Options:
    • el_mom: Electronic moments.
    • mulliken: Mulliken charges.
  • Default: scf_prop=el_mom,Mulliken (computes both)
• td_prop: Compute properties of the response state.
  • Options:
    • True: Compute electronic properties for the response state.
    • False: Do not compute electronic properties for the response state.
• grad: Compute the gradient for specified state(s). This is used when the runtype=prop and data [input] group.
  • Options:
    • 0: The reference state. (Default).
• nac: Compute non-adiabatic coupling for two specified states.
  • Note: (Not available yet)
• soc: Compute spin-orbit coupling for two specified states.
  • Note: (Not available yet)
• export: Save the computed data to text files.
  • Options:
    • True: Save energies, gradients, etc.
    • False: Do not save data.

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