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This PR is now in a functional state, but should NOT be merged in its current form as it will obliterate the other testing - We'll want to decide how to integrate this into the testing suite (Josh M mentioned having this be a "slow nightly" test, which I think would be a good idea). |
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This adds a fast (~3 minute) bespokefit job using psi4. It uses a torsion scan step of 90 degrees, GAU_LOOSE convergence criteria, and HF STO-3G. (for some reason a scan step of 120 works poorly, but something like 150 may work better?)