James Gayvert comments

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                                            James Gayvert

AssertionError when importing on M1 Mac (installed from pip)

Oh, somehow I missed that it wasn't grabbing a wheel; it's downloading numgrid-1.1.2, that makes a lot of sense. I just cloned the repo and pip installed from source and...

getting error in eomea_ccsd.py example(path: opencap/examples/pyopencap/pyscf /eomea_ccsd.py)

Hi there, Thanks for the report! I can take a closer look tomorrow, but it seems you may have figured it out? > We need to perform r1_spin and r2_spin...

getting error in eomea_ccsd.py example(path: opencap/examples/pyopencap/pyscf /eomea_ccsd.py)

Great thanks! One more question, what version of PySCF are you using? I'll get some more updated wheels on PyPi soon too :)

getting error in eomea_ccsd.py example(path: opencap/examples/pyopencap/pyscf /eomea_ccsd.py)

> Can we extract information (or visualize) about the modified orbitals due to the presence of CAP? Good question. Unfortunately, it's not the most straightforward thing, especially with a package...

getting error in eomea_ccsd.py example(path: opencap/examples/pyopencap/pyscf /eomea_ccsd.py)

Exciting work, I hope you find OpenCAP useful! One tip I have for feshbach resonances is that you likely will want to reach for multi-reference methods due to their multi-electron...

Update example for eomea with pyscf

@gorachand-das I have confirmed that your code works; thank you for the contribution!

Runtime of assignStereoChemistry (non-legacy mode) increases exponentially with each call

> Is this a theoretical or real molecule @paconius You can [purchase](https://www.molport.com/shop/compound/Molport-046-939-661) it for yourself and find out 😄