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eljost / pysisyphus

Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
GNU General Public License v3.0
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Help with AFIR calculation #292

Open danstine opened 9 months ago

danstine commented 9 months ago

Hi all. First let me say I have really been enjoying using pysisyphus: it has made my research a lot more streamlined. I am interested in performing some AFIR calculations and I want to do this with the pysis command line (i.e., the yaml interface) instead of the python front end. However, I am having some trouble setting up the yaml file to run these calculations. I was wondering if it would be possible to get an example of how this file should look. I have successfully run most of the COS methods, such as NEB, but it appears the set up for AFIR is quite a bit different (not being a COS).

Thank you for the help.

eljost commented 9 months ago

Dear danstine, glad to hear that pysisyphus is useful for your research. Did you already took a look at the documentation?

There are two examples: opt/23_orca_afir and opt/24_xtb_three_frag_afir.

At one point I also started working on some more comprehensive AFIR drivers, as seen here, but I never had/took the time to finish them.

What kind of AFIR calculations do you want to do?