[AMBER] pysander and external QM

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From: Kristoffer Lundgren <kristoffer.lundgren.teokem.lu.se>
Date: Fri, 8 Apr 2022 14:25:05 +0000

Hello all,

I am wondering if it is possible to invoke external QM programs through the use of pysander when doing QM/MM? There seems to be an option in pysander to set qm_theory to ‘EXTERN’, but how do I through pysander then supply the rest of the settings needed for the QM program (i.e. Hamiltonian and basis set)?

Best regards
Kristoffer
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Received on Fri Apr 08 2022 - 07:30:03 PDT