HESS

[HESS]: Hessian Calculation Options

[HESS] Defaults

Keyword	Default	Description
type	numerical	Method for Hessian calculation.
state	0	Specifies the state for the calculation.
dx	0.01	Step size for numerical differentiation.
nproc	1	Number of processors to use.
read	False	Option to read Hessian from a file.
restart	False	Option to restart from a previous Hessian calculation.
temperature	298.15	Temperature for thermodynamic calculations.
clean	False	Option to clean up intermediate files.

[HESS] Details

The **hess** section handles Hessian and frequency calculations.

• type: Set the type of Hessian calculation.
  • Options:
    • numerical: Compute the Hessian numerically by evaluating the gradient with a small displacement. (Default)
• state: Set the state for frequency calculation.
  • Default: 0
• dx: Set the small displacement for numerical Hessian calculation.
  • Default: 0.01 (Each coordinate is moved forward and backward with the displacement. The unit is in Bohr.)
• nproc: Set the number of subprocesses for numerical Hessian calculation.
  • Default: 1 (The total number of running CPUs is nproc \* OMP_NUM_THREADS.)
• read: Read previously computed Hessian data.
  • Options:
    • False: Do not read the .hess.json file. (Default)
    • True: Read the .hess.json file to retrieve the computed frequency data.
• restart: Restart Hessian calculation.
  • Options:
    • False: Do not restart the calculation. (Default)
    • True: Read the stretch data in the \_num_hess folder to continue the calculation.

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