Hi Jim,
The interface works as before, it is up to the user to specify the desired basis set in the input. Thanks for pointing out that naming conventions for some basis sets changed in the new Orca version.
I also noticed that in Orca 4.0 the default auxiliary basis sets for density fitting (RI) changed. Coulomb (J) density fitting is used by default for DFT calculations with GGA functionals. Without explicitly specifying the J fit basis, this can lead to numerical differences between Orca 4.0 and earlier versions. This happens for three test cases in directory $AMBERHOME/test/qmmm_EXTERN/pure_QM_MD_Orca/ that use BLYP/6-31G. These tests will fail although the interface works correctly. All other tests will pass.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Jul 20, 2017, at 9:30 AM, James Kress <jimkress_58.kressworks.org> wrote:
>
> Andy,
>
> Thanks. The basis set specifications for Orca 4.0.2 have been reworked and the 3.0.3 basis set names will, in many cases fail.
>
> The template input file is a good idea. I'll try it out.
>
> Jim
>
>
> -----Original Message-----
> From: Goetz, Andreas [mailto:agoetz.sdsc.edu]
> Sent: Wednesday, July 19, 2017 4:29 PM
> To: jimkress_58.kressworks.org; AMBER Mailing List <amber.ambermd.org>
> Subject: Re: [AMBER] Orca interface for QM/MM
>
> The interface is based on Orca 3.0.3. But, as far as I can see, it should also work for Orca 4.0.0. If you have special requirements for your input you can awlays use a template input file (orc_job.tpl).
>
> All the best,
> Andy
>
> —
> Dr. Andreas W. Goetz
> Assistant Research Scientist
> San Diego Supercomputer Center
> Tel: +1-858-822-4771
> Email: agoetz.sdsc.edu
> Web: www.awgoetz.de
>
>> On Jul 19, 2017, at 10:03 AM, James Kress <jimkress_58.kressworks.org> wrote:
>>
>> Has the Amber Orca interface for QM/MM been updated to reflect the
>> changes in the Orca input keywords, especially the methods and basis
>> set specifications?
>>
>> Thanks.
>>
>> Jim Kress
>>
>>
>>
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Received on Thu Jul 20 2017 - 17:30:02 PDT
