Re: [AMBER] Single Point QM/MM energy using Amber-Q-Chem interface

From: Clorice Reinhardt <>
Date: Mon, 8 Mar 2021 11:55:49 -0500

Hi Jerrano,
At quick glance it looks like you have the SCF_guess flag set to read, and its failing because it doesn’t find an initial guess to read in. You won’t be able to read any MOs from disk as an initial guess if you haven’t done any QM yet, so you need to remove this flag.
All the best,

> On Mar 8, 2021, at 10:55 AM, Bowleg, Jerrano <> wrote:
> Hello Amber Community,
> I'm trying to calculate single-point QM/MM energy using the Amber-qchem5.2 interface. My problem is that although I'm using the maxcyc=0 command in the amber control, the calculation gives an error attached in the following amber output.
> Any help is appreciated. Thank you!
> Jerrano Bowleg
> Graduate Student
> Mississippi State University
> <single_point_b3lyp.out><qc_job.log>_______________________________________________
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Received on Mon Mar 08 2021 - 09:00:03 PST
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