![]() The most commonly used keywords, derived from the Calculator baseclass are mem, Of the Calculator base-class (see below) and the possible arguments of the respective calculator, Possible keywords for the YAML input can be derived from inspecting the possible arguments Primitive internal coordinates (stretches, bends, torsion) can be applied with a restraining spherical potential or harmonic restraints on Used for carrying out transition state searches or the ONIOM calculator,Īllowing multi-level calculations comprising different levels of theory.Įxternal forces, e.g. Examples for this are the Dimer calculator, To modify calculated energies and forces. Pysisyphus generates all necessary inputs, executes the QC code and parses their outputįurthermore pysisyphus provides several "meta"-calculators which wrap other (actual) calculators, Intrinsic Reaction Coordinate (IRC)Įxploring potential energy surfaces (PESs) requires calculation of energiesĪnd its derivatives (gradients, Hessian matrices).įor testing purposes and method development, pysisyphus implements various analyticalĢd potentials, as they allow fast evaluations of the aforementioned quantities.Īctual (production) calculations are carried out by wrapping existing quantum chemistryĬodes (ORCA, TURBOMOLE, Gaussian etc.) and delegating the required calculations to them. Calculators with Ground state capabilities Calculators with Excited state capabilities ![]() ![]() OverlapCalculator.prepare_overlap_data().OverlapCalculator.get_top_differences().OverlapCalculator.get_sao_from_mo_coeffs().
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