iubr

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Nuclear Gradients

Not sure if this is a good suggestion, but maybe we could run a couple of small molecules and save the results in a text file for pytest to compare...

Nuclear Gradients

The ~1e-5 is similar to what I get with my code (in comparison to the 2-point finite difference numerical gradient). I checked it today with a 5-point finite difference and...

Nuclear Gradients

Thanks a lot!

Nuclear Gradients

> Hej Max, Sorry for the long silence. There have been a couple of things that I had to prioritize, so I couldn't focus on cvs-adc2x, but I have been...

Nuclear Gradients

Thanks! I'll look into it.

Nuclear Gradients

> I double checked the equations for the TPDMs and and I do get a factor 2 in the VVVV block for cvs-adc2x. In my module, it's the only way...

Nuclear Gradients

Thanks! If you'd like an overview of the density matrices, they are from https://doi.org/10.1063/5.0058221, Appendix C, Table II, 3rd column (ADC matrix terms).