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Added an example for using Mockter (#762)
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calvinp0 authored Aug 15, 2024
2 parents 485eee4 + 2ab9680 commit 8665b73
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# 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'

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