Cannot calculate the polarizability (alpha) of the generated molecules

divelab / DIG

A library for graph deep learning research

https://diveintographs.readthedocs.io/

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Cannot calculate the polarizability (alpha) of the generated molecules #108

Closed Layne-Huang closed 2 years ago

Layne-Huang commented 2 years ago

Howdy,

I found when I call the geom2alpha in DIG/dig/ggraph3D/utils/eval_prop_utils.py, it threw the error "AttributeError: 'RKS' object has no attribute 'Polarizability'".

Could you please help me fix this issue?

Best regards. Layne

lyzustc commented 2 years ago

Hi Layne,

In our experiments, we use pyscf==1.7.6.post1 and the error does not happen. It seems that the latest pyscf==2.0 has removed the polarizability calculation. Could you please try running the code with pyscf==1.7.6.post1?

Best regards, Youzhi Luo