value error - Githubissues

pren / poltype

POLTYPE: AMOEBA parametrization tool

https://pren.github.io/poltype

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value error #58

Closed ahmedo047 closed 3 years ago

ahmedo047 commented 3 years ago

Hi,

POLTYPE gives the "ValueError" while running it to get the AMOEBA parameters of anthracene. Do you know how I can fix this error? I attached a folder with all files. anthracene.zip

misterbrandonwalker commented 3 years ago

Looks like some sort of issue with Psi4 installation, I have ran the molecule and everything seems to be fine. Try reinstalling psi4.