Re: [AMBER] Loading external basis sets with Gaussian to use in QMMM

From: Kung, Ryan via AMBER <amber.ambermd.org>
Date: Tue, 19 Jul 2022 20:03:46 +0000

Hi Jim,

I did try that and I canít get the program to import the nonstandard basis set. I have successfully done the calculation if I just use a common basis set like 6-31G* but not when I have to load the information from a different source. Normally the basis set information would go after the molecule specification but the use_template file only accepts the route section of the Gaussian input.

Ryan

From: James Kress via AMBER<mailto:amber.ambermd.org>
Sent: July 19, 2022 1:46 PM
To: 'AMBER Mailing List'<mailto:amber.ambermd.org>
Subject: Re: [AMBER] Loading external basis sets with Gaussian to use in QMMM

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Did you try qm_theory = EXTERN and use_template?

Jim

-----Original Message-----
From: Kung, Ryan via AMBER <amber.ambermd.org>
Sent: Tuesday, July 19, 2022 3:18 PM
To: amber.ambermd.org
Subject: [AMBER] Loading external basis sets with Gaussian to use in QMMM

Hello,

I was wondering if there is a way to read in external basis sets when using
the AMBER/Gaussian interface. If I was using just Gaussian, I would just
include the information at the bottom of the com file after the molecular
information by directly inserting the basis set info or referencing a
external file (I.e., include a line like "./some/path/chrome.gbs/N"). From
what I understand, there is not a place to specify this in the gms_job.tpl
reference file or &gau section of the in file. Is this possible in any of
the amber versions or should I look at using another method?

Thanks,
Ryan
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Received on Thu Aug 04 2022 - 13:34:58 PDT
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