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cuby_optimize
Geometry optimization. By default, the optimization is performed in input cartesian coordinates. Internal coordinates can be activated by keyword coordinates. The coordinate transformation use a bit of linear algebra. When using internal coordinates for medium size and larger molecules, it is necessary to use binary extension for algebra to achieve reasonable efficiency.
Keywords
Common keywords
- geometry
- point_charges
- history_file
- history_freq
- restart_file
- job_cleanup
- maxcycles
- hessian_estimate
- hessian_from_file
- hessian_force_positive
- coordinates
Convergence
- opt_quality
- opt_convlimit_e
- opt_convlimit_max_g
- opt_convlimit_abs_g
- opt_convlimit_rms_g
- opt_convlimit_max_dx
- opt_convlimit_abs_dx
- opt_convlimit_rms_dx
- opt_criteria_baker
Cartesian coordinates
- algorithm
- trust_radius
- remove_translation
- freeze_atoms
- freeze_x
- freeze_y
- freeze_z
- numerical_gradient