asinine energy for Oxygen with cam-b3lyp

[Bradley Welch]

Dear users

I'm attempting to get a cam-b3lyp energy for oxygen, and I'm getting an asinine energy. I have bumped the global grid up to high. This is with molpro 2025.4 

I'm attaching the output file. I've also tested this with some default basis sets (cc-pvdz-x2c), and it seems to not be just this basis set. 

Best

Brad 

[peterso...@gmail.com]

Hi Brad,

I would guess that the integral modification you did for that functional is not compatible with the X2C integrals.  Does this work fine for non-relativistic calculations?

best,  -Kirk

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