ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
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Error with syntax #576

Closed naddeu closed 1 year ago

naddeu commented 1 year ago

Hello, when running ARC with basis set "def2-tzvp" received an error: Warning: Troubleshooting h job opt_a15284 which failed with status: "errored," with keywords: ['Syntax'] in gaussian. Troubleshooting opt job in gaussian for h using int=(Acc2E=14) and Gaussian started using cbs-qb3 for the optimization job

This is the input.yml file I used `#AutoTST project: ax_1010

level_of_theory: B3LYP/6-31G(d,p)//apfd/def2-tzvp

species:

reactions:

` I hoped to receive valid reaction rates with optimized TS geometries

kfir4444 commented 1 year ago

Dear @naddeu, Thanks for reporting this issue, it is now solved with this PR, When you are able, pull and rerun and let me know if it's still not working.