[ADF-LIST] script to extract geometries from PES scan with Gaussian 16.

DE BRUIN Theodorus theodorus.de-bruin at ifpen.fr
Wed May 19 12:26:30 CEST 2021

Hello,

I was wondering if someone has (or knows where to find) a Python or Shell script that can extract the geometries (and energies) from a (relaxed) potential energy scan performed with Gaussian 16 and to convert the geometries into the BGF format to be used in the GEO file with AMS train ?

Thanks in advance.
Best regards,
Theo


Theodorus DE BRUIN, PhD
Research Engineer

IFP Energies nouvelles
Applied Physical Chemistry and Mechanics Division
1-4 avenue de Bois Préau
92852 Rueil-Malmaison - France
Phone: +33 1 47 52 54 38
theodorus.de-bruin at ifpen.fr




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