[hess]¶
The [hess] section controls Hessian, frequency, and thermochemistry
workflows.
Keywords¶
type¶
| Field | Value |
|---|---|
| Type | string |
| Default | numerical |
| Values | numerical, analytical |
| Used by | Hessian dispatch |
Selects numerical finite-difference or native analytical Hessian dispatch.
Analytical Hessians are validated for supported HF/DFT ground-state cases. The
input checker requests type=numerical when the method, state, or basis is
outside the analytical path.
state¶
| Field | Value |
|---|---|
| Type | integer |
| Default | 0 |
| Used by | Hessian target state |
HF/DFT Hessians use state 0. TDHF-family Hessian workflows use positive
excited-state indices.
dx¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.01 |
| Used by | numerical Hessian displacement |
Finite-difference step size for numerical Hessians.
nproc¶
| Field | Value |
|---|---|
| Type | integer |
| Default | 1 |
| Used by | numerical Hessian workers |
Worker count for numerical Hessian calculations. Must be at least 1.
read¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | Hessian restart/input |
Reads an existing Hessian where the workflow supports it.
restart¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | numerical Hessian restart |
Continues an interrupted numerical Hessian workflow.
temperature¶
| Field | Value |
|---|---|
| Type | float list |
| Default | 298.15 |
| Used by | thermochemistry |
Temperature or temperatures, in Kelvin, for thermochemical analysis. Values must be positive.
clean¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | temporary Hessian files |
Removes temporary Hessian files where supported.