[geometric]¶
The [geometric] section controls the external geomeTRIC optimizer backend
selected with [optimize] lib=geometric.
Keywords¶
coordsys¶
| Field | Value |
|---|---|
| Type | string |
| Default | tric |
| Used by | geomeTRIC coordinate system |
Coordinate system passed to geomeTRIC.
trust¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.1 |
| Used by | geomeTRIC trust radius |
Initial trust radius.
tmax¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.3 |
| Used by | geomeTRIC trust radius |
Maximum trust radius.
convergence_set¶
| Field | Value |
|---|---|
| Type | string |
| Default | GAU |
| Used by | geomeTRIC convergence preset |
Convergence preset passed to geomeTRIC.
prefix¶
| Field | Value |
|---|---|
| Type | string |
| Default | geometric |
| Used by | geomeTRIC artifact names |
File prefix for geomeTRIC output artifacts.
hessian¶
| Field | Value |
|---|---|
| Type | string |
| Default | never |
| Used by | geomeTRIC Hessian option |
Hessian option passed to geomeTRIC.
irc_direction¶
| Field | Value |
|---|---|
| Type | string |
| Default | forward |
| Used by | IRC |
IRC direction for geomeTRIC-driven IRC workflows.
constraints_file¶
| Field | Value |
|---|---|
| Type | string |
| Default | empty |
| Used by | constrained optimization |
Path to a geomeTRIC constraints file.
enforce¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.0 |
| Used by | constrained optimization |
Constraint enforcement strength.
conmethod¶
| Field | Value |
|---|---|
| Type | integer |
| Default | 0 |
| Used by | constrained optimization |
Constraint method selector.