diff --git a/examples/mockter/input.yml b/examples/mockter/input.yml new file mode 100644 index 0000000000..d08a7bee3f --- /dev/null +++ b/examples/mockter/input.yml @@ -0,0 +1,32 @@ +# This example is meant for developers (not for actual computations by users) +# It describes a use case of the Mockter job adaper to be used to quickly debug and/or test ARC. + + +project: mock + +level_of_theory: CCSD(T)-Mock12/cc-pVMockZ-F12//B2PLYPDMock/Def2TZMockP +conformer_level: mockDT/cc-pvmock +arkane_level_of_theory: CCSD(T)-F12/cc-pVTZ-F12 +freq_scale_factor: 0.995 +compute_thermo: false +ts_adapters: [] + +job_types: + rotors: false + +species: + - label: C2H6 + smiles: 'CC' + + - label: OH + smiles: '[OH]' + + - label: C2H5 + smiles: 'C[CH2]' + + - label: H2O + smiles: 'O' + +reactions: + - label: 'C2H6 + OH <=> C2H5 + H2O' +