optimize_psi4#

optking.optwrapper.optimize_psi4(calc_name, program='psi4', dertype=None, **xtra_opt_params)[source]#

Wrapper for optimize.optimize() Looks for an active psi4 molecule and optimizes. This is the written warning that Optking will try to use psi4 if no program is provided

Parameters:

  • calc_name (str) – level of theory for optimization. eg MP2

  • program (str) – program used for gradients, hessians…

  • dertype – hack to try to get finite differences working in psi4

  • xtra_opt_params (dictionary) – extra keywords currently forbidden by psi4’s read_options, but supported by optking

Returns:

opt_output – dictionary serialized MolSSI OptimizationResult. If Psi4 supports QCSchema v2 (~v1.11 Spring 2026), opt_output will be v2: https://molssi.github.io/QCElemental/next/model_opt.html . Otherwise, opt_output will be v1: https://molssi.github.io/QCElemental/dev/api/qcelemental.models.OptimizationInput.html#qcelemental.models.OptimizationInput .

Return type:

dict