ORCA Wrapper¶
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class
esteem.wrappers.orca.
ORCAWrapper
[source]¶ Sets up and runs the ORCA Calculator (via ASE) for DFT and TDDFT calculations
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setup
(nprocs=None, orca_cmd=None, mpi_options=None, maxcore=None)[source]¶ Sets up the internal variables of the ORCAWrapper class, including run command
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singlepoint
(model, label, calc_params={}, solvent=None, charge=0, spin=0, forces=False, dipole=True, continuation=False, readonly=False, calconly=False, cleanup=True)[source]¶ Runs a singlepoint calculation with the ORCA ASE calculator
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geom_opt
(model_opt, label, calc_params={}, driver_tol='default', solvent=None, continuation=False, charge=0, spin=0, readonly=False, calconly=False, cleanup=True)[source]¶ Runs a Geometry Optimisation calculation with the ORCA ASE calculator
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freq
(model_opt, label, calc_params={}, solvent=None, charge=0, temp=300, writeonly=False, readonly=False, continuation=False, cleanup=True, summary=False)[source]¶ Runs a Vibrational Frequency calculation with the ORCA ASE calculator
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run_md
(model, steplabel, calc_params, qmd_steps, qmd_timestep, superstep, temp, solvent=None, charge=0, continuation=False, readonly=False, constraints=None, dynamics=None, cleanup=True)[source]¶ Runs a Quantum Molecular Dynamics calculation with the ORCA ASE calculator
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