CalcType
The Calculation type.
Attributes:
| Name | Type | Description |
|---|---|---|
energy |
Energy calculation. |
|
gradient |
Gradient calculation. |
|
hessian |
Hessian calculation. |
|
optimization |
Geometry optimization (to a minima). |
|
transition_state |
Transition state optimization (to a saddle point). |
|
conformer_search |
Conformer search. |
|
scan |
A scan over a coordinate. |
|
irc |
Intrinsic reaction coordinate from a transition state. |
|
path_optimization |
Optimization of a chain of structures (NEB, string, ...). |