VMD-L Mailing List

From: Paweł Kędzierski (pawel.kedzierski_at_pwr.edu.pl)
Date: Tue Feb 20 2024 - 01:32:05 CST

Dear Joel,

W dniu 19.02.2024 o 21:08, Joel Subach pisze:
> Anyone Completed ffTK Calc Bonded Tab using the ORCA generated .gbw
> file instead of the Gaussian generated .chk
I wonder why are you using the .gbw file. I do not think it contains the
geometry, "gbw" stands for "gaussian basis wavefunction", it's the file
with optimized molecular orbitals, useful in cases when the wavefunction
itself is of interest.

> Opt.Geom CHK/OUT file:  2-geomOpt/ETOH.geomOpt.gbw
As the entry is named, I think it is intended to be used with .chk from
Gaussian or the output file .out from ORCA.

With regards,
Paweł