ChemistryOpt.CoordinateModel

This is a generic implementation of ChemistryOpt.CoordinateModelInterface. It supports molecular structure optimization in cartesian coordinates. This component does not include hessian approximation capabilities.

Provides Ports

• ChemistryOpt.CoordinateModelInterface CoordinateModelInterface

Uses Ports

• Chemistry.QC.ModelFactoryInterface ModelFactoryInterface (required)
• Chemistry.QC.ModelFactoryInterface BackupModelFactoryInterface (optional)
• Chemistry.MoleculeViewerInterface MoleculeViewerInterface (optional)

  A backup model factory may be supplied. If an error is detected in the primary model, then a model obtained from the backup factory will be used.

Parameters

• grad_rms RMS gradient convergence criteria. Defaults to 0.00030.
• grad_max Max gradient convergence criteria. Defaults to 0.00045.
• disp_rms RMS displacement convergence criteria. Defaults to 0.00120.
• disp_max Max displacement convergence criteria. Defaults to 0.00180.

---