VMD-L Mailing List
From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Mon Nov 25 2024 - 03:57:21 CST
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Hi Pawel it seems that ORCA generation therefore requires the .out file
regardless of the .chk similarity
i.e. the previous error was maxcore related, Best, Joel 🚀
On Thu, Feb 22, 2024 at 10:08 AM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:
> Hi via Pawel, thank you for probably clearing up the situation of this
> inquiry:
>
> As for .gbw vs .chk equivalence, this is true to some extent. The Gaussian
> .chk file does contain the wavefunction, but also all other relevant
> details about the calculated system, while the ORCA .gbw file to my
> knowledge has the WF only.
> Cheers,
> Pawel
>
> On Mon, Feb 19, 2024 at 9:10 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
> wrote:
>
>> Anyone Completed ffTK Calc Bonded Tab using the ORCA generated .gbw file
>> instead of the Gaussian generated .chk within the opt Geom Tab for the
>> input below within the ffTK Calc Bonded Tab:
>>
>> Opt.Geom CHK/OUT file: 2-geomOpt/ETOH.geomOpt.chk
>>
>> but instead using:
>>
>> Opt.Geom CHK/OUT file: 2-geomOpt/ETOH.geomOpt.gbw
>>
>> ?
>>
>>
>>
>> Thanks if you know:)
>>
>>
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