¿How can I use psi4 in chemshell?

Py-ChemShell
1

Hi, I hope you are doing well, the question is as the title I want to use psi4 in chemshell ¿How can I do it? Also, in the future maybe are you going to implement the openmm package?. Thanks a lot, Best wishes

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Dear Exlonk,

The psi4 interface in ChemShell is not yet available, but should be included in the next release (which should happen soon). We would like to add an interface to OpenMM, but we don’t have specific plans to do this at the moment.

All the best,
Tom

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