BespokeFit documentation

openff-bespokefit

openff.bespokefit.schema.tasks.HessianTaskSpec

model openff.bespokefit.schema.tasks.HessianTaskSpec

Bases: QCGenerationTask

Fields

• n_conformers (openff.bespokefit.schema.tasks.ConstrainedIntValue)

• optimization_spec (openff.qcsubmit.procedures.GeometricProcedure)

• type (Literal['hessian'])

field type: Literal['hessian'] = 'hessian'

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: 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.