VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Thu Feb 22 2024 - 03:08:29 CST

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:)
>
>