Look into ASE Gaussian Optimizers

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Assessment

Difficulty
5/5
Estimated time
Over a week
Newbie friendliness
25/100
Issue type
Feature
Clarity
Needs clarification
Activity status
Stale
Tech stack
python
Domain
tooling

Research direction

Start by reviewing the linked ASE Gaussian calculator documentation and the existing AutoTST code that handles Gaussian calculations; the issue names no specific files or tests. Done would require deciding whether ASE's native TS optimizers and IRC calculations can be integrated and documenting the resulting scope.

Written by the indexing model from the issue text.

Description

I just saw that ASE now has native TS optimizers and IRC calculations for Gaussian. This may be worth looking into 🤔

See the link below:
https://wiki.fysik.dtu.dk/ase/dev/ase/calculators/gaussian.html

Dominant language
Python
Stars
51
Forks
19
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