openff.bespokefit.schema.tasks.HessianTaskSpec
- model openff.bespokefit.schema.tasks.HessianTaskSpec[source]
Bases:
QCGenerationTask
- Fields
- field n_conformers: openff.bespokefit.schema.tasks.ConstrainedIntValue = 10
The maximum number of conformers to generate when computing the hessian. Each conformer will be minimized and the one with the lowest energy will have its hessian computed.
- Constraints
exclusiveMinimum = 0
- field optimization_spec: openff.qcsubmit.procedures.GeometricProcedure = GeometricProcedure(program='geometric', coordsys='dlc', enforce=0.0, epsilon=1e-05, reset=True, qccnv=False, molcnv=False, check=0, trust=0.1, tmax=0.3, maxiter=300, convergence_set='GAU', constraints={})
The specification for how to optimize each conformer before computing the hessian.