[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.
-
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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