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Is your feature request related to a problem? Please describe.
After looking at the input builder for MolPro, it seems like there is no way to pass certain options to certain programs. For instance, as written all MolPro jobs will run MP2 and coupled cluster with frozen-core on and with very loose convergence criteria.
Describe the solution you'd like
Some way to pass options such as these to MolPro.
Describe alternatives you've considered
Templates might work.
Additional context
By default, MolPro makes a lot of assumptions and approximations, such as loose tolerances and the frozen-core approximation. It would be nice to be able to change these or turn them off. It would also be nice to be able to select density-fitted methods.
Activity