No implicit solvation in pyscf interface.

[akashpg1996]

Hi ASH, I created an external mf object to define solvation using the SMD model, but I am facing issues during geometry optimization—the structure is not converging properly. The ASH–PySCF interface is evolving into a nearly complete package for carrying out many electronic structure calculations, so I was surprised to find that it does not yet support implicit solvation.

[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", solvation_eps=78)

# PCM solvation via IEF-PCM and eps=4
theory = PySCFTheory(scf_type="RKS", functional="PBE", basis="def2-SVP", solvation="PCM", solvation_method="IEF-PCM", solvation_eps=4)

# ddCOSMO  solvation with eps=78
theory = PySCFTheory(scf_type="RKS", functional="PBE", basis="def2-SVP", solvation="ddCOSMO", solvation_eps=78)

# ddCOSMO  solvation with eps=4
theory = PySCFTheory(scf_type="RKS", functional="PBE", basis="def2-SVP", solvation="ddCOSMO", solvation_eps=4)

# SMD solvation and solvent water
theory = PySCFTheory(scf_type="RKS", functional="PBE", basis="def2-SVP", solvation="SMD", SMD_solvent="water")

# SMD solvation and solvent water
theory = PySCFTheory(scf_type="RKS", functional="PBE", basis="def2-SVP", solvation="SMD", SMD_solvent="benzene")

This is just enabling the basic pyscf continuum solvation options (https://pyscf.org/user/solvent.html). I have not used this myself so I have no experience. Let me know how it turns out.

[akashpg1996]

Thanks @RagnarB83 !! That's the great news ! I will check the solvation models and let you know if I face any problems.