rdcunha

icon indicating an email [email protected]

icon location Postdoc at UChicago. Theoretical chemistry and code. C++ and Python.

Results 2 comments of rdcunha

Add PNO and PNO++ CCLR simulation code

I've added documentation to the user manual (and a pytest for the PNO, PNO++ and CPNO++ methods). This PR is ready for review.

Add PNO and PNO++ CCLR simulation code

@JonathonMisiewicz, @jturney and @loriab Thanks for the feedback. I'm going to spend some serious time this week cleaning up the code and get back to you when it's in better...