Lori A. Burns
Lori A. Burns
I think consolidation, reshuffling, and extension of the SAPT trio is a spring project.
It works for me locally, but you're right that the `==` doesn't make for a robust test. I'll improve that -- thanks for the notice.
I thought this was fixed long ago, but upon testing, that must have been `gradient`, `hessian`, and `frequency`, as `optimize` is indeed faulty. @psi-rking, I can intercept this in the...
Not quite on the L2 conversion -- there's still https://github.com/psi4/psi4/pull/2473 awaiting bug diagnosis https://github.com/evaleev/libint/issues/242 . That said, #2473 isn't touching onebody.h/cc, so the message may indeed be defunct.
please post `conda list`, `psi4 --version`, and a full input file. If it's just the pairwise analysis, there was https://github.com/dftd3/simple-dftd3/issues/35 . I'd have to see your versions to gauge susceptibility.
I don't have enough memory to complete these jobs, but I note that the first env example is using package `dftd3` from the psi4 channel, and the second env has...
Aside from I/O backend, trexio could join fchk, fcidump, qcschema wfn, molden as an export format.
This is a quick script exported from Jupyter to animate vibrational modes from Psi4. It uses py3Dmol and takes in dressed xyz files. The script shows how to turn psi4's...
Have you pulled tags after the latest release? `git fetch upstream "refs/tags/*:refs/tags/*"`
I've got a branch that's only two days removed from master, and its smoke tests are clean. There is a problem with psi4 and qcng 0.28, but I'm sure you're...