RagnarB83

Good point. This was missing from the interface. Just checked in the following keyword options. ``` # PCM solvation via IEF-PCM and eps=78 theory = PySCFTheory(scf_type="RKS", functional="PBE", basis="def2-SVP", solvation="PCM", solvation_method="IEF-PCM",...

Hi quanp Yes, it should be. The subtractive correction energy is an energy contribution only used for a special case in the QM/MM module (that has not yet been implemented...

Hi Quan Sorry for the delay, I will be looking into this today.

1. So, one thing to be aware of is that if you define a QMMMTheory object using an OpenMMTheory object then the MM-system is modified (during the initialization of the...

Indeed, the electrostatic embedding QM/MM approach is not compatible with ML/MM. Mechanical embedding is hence required and some sensible charges defined for the ML region required. ONIOM is another applicable...

The Fairchem interface has been improved. Should be no significant interface overhead present any more. I will check out the ONIOM-with-OpenMM MD limitation, had forgotten about that.

Hi Quan Update: I can confirm that the mechanical embedding QM/MM implementation in ASH is fully correct on the NEW branch since Nov 20th. Confirmed by testing against another code....

The "ONIOMTheory-for-MD" limitation (when ONIOM Theoryincludes an OpenMMTheory) has been lifted. The NEW branch now contains a fix for this. There is a small limitation, however, in that when defining...

Closing this as things should have been fixed.

Hi, I just tested and it is a bug that somehow got fixed already on the NEW branch. Just tested a DMRG job using the NEW branch and no issue...