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

DE BRUIN Theodorus theodorus.de-bruin at ifpen.fr
Thu May 20 20:36:53 CEST 2021

Thanks Emmanuel !
It is good start indeed, yet I don't need the NBO analysis. But I'll use the part to extract the geometries.
Thanks again,
Best regards, Theo

De : ADFlist <adflist-bounces at scm.com> De la part de NICOLAS Emmanuel
Envoyé : mercredi 19 mai 2021 23:15
À : Amsterdam Modeling Suite discussion list <adflist at scm.com>
Objet : [EXT] Re: [ADF-LIST] script to extract geometries from PES scan with Gaussian 16.

Hi Theo,

I would not know about the second part (e.g. building the AMS train part) but to extract the geometries with python you can use the cclib library. An example (by myself) can be found here:
https://github.com/chemistry-scripts/computations-scripts/blob/6bf5d0451b0e15b474e67055d0c30d8cb31e9bd9/ASM_NBO_Gaussian.py#L215

Have a look at the other scripts in the repository, you may have insights on how to manipulate the geometries for your purpose.

Regards,
Emmanuel
--
Dr. E. Nicolas

Researcher
CEA - Saclay
IRAMIS Institute
NIMBE/LCMCE
91191 Gif Sur Yvette Cedex  France

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De : ADFlist [adflist-bounces at scm.com] de la part de DE BRUIN Theodorus [theodorus.de-bruin at ifpen.fr]
Envoyé : mercredi 19 mai 2021 12:26
À : adflist at scm.com<mailto:adflist at scm.com>
Objet : [ADF-LIST] script to extract geometries from PES scan with Gaussian 16.
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<mailto:theodorus.de-bruin at ifpen.fr>





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