Josh Rackers

Results 4 issues of Josh Rackers

Hi Nico, I love the ability of quadpy to handle array valued functions. It would be spectacular if quadpy could replicate Scipy's "nquad" functionality for speed purposes. I have yet...

Is it possible to build Libint2 with angular momentum greater than 7? It currently throws an error saying "Are you sure you know what you're doing?". I have density fitting...

The MBIS implementation is great! Would it be possible to add the ability to partition the charge into core and valence components like they do in the [original paper](https://pubs.acs.org/doi/10.1021/acs.jctc.6b00456)? This...

Feature request for you all: it would be great to have a parser for all of the psi4 one electron properties in [oeprop](https://psicode.org/psi4manual/master/oeprop.html)! I'm particularly interested in the MBIS charges,...

feature
Psi
good-first-issue