John Stoppelman

Getting atomistic forces

2

Hello, I've trained a MEGNet model on potential energies for a crystal system I am interested in and it seems to be working very well. I was curious whether you...

Frequency psi update

1

Update to read_frq_psi in src/readfrq.py for new Psi4 output format.

LRC hybrid functional energy difference between PySCFAD and PySCF

3

Hello, I was trying to run a calculation with a long-range corrected hybrid density functional in PySCFAD. I was able to run a single-point energy SCF calculation with this functional,...