Re: [AMBER] QM/MM calculations with different Basis sets

From: Timothy Giese via AMBER <amber.ambermd.org>
Date: Wed, 12 Jun 2024 15:51:07 +0000

The maximum orbital angular momentum of Zn in the 6-31G basis is "D"; however, for 6-31G(d,p) it is "F". I don't think quick supports F functions (yet). -Tim

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Received on Wed Jun 12 2024 - 09:00:02 PDT