-
Notifications
You must be signed in to change notification settings - Fork 23
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Added an example for using Mockter (#762)
- Loading branch information
Showing
1 changed file
with
32 additions
and
0 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -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' | ||
|