James Stevenson

icon company Schrodinger icon location New York, NY icon location Machine learner and quantum mechanic

Results 2 issues of James Stevenson

Bad wB97X-D3BJ energies with MKL & in-core DFT

13 comment

I am seeing large differences in wB97X-D3BJ energy between 1.4.0 and 1.3.2, and between different 1.4.0 installations. It seems that installing 1.4.0 with `-c anaconda` can cause the differences between...

bug
scf
correctness-error

Unhandled xTB errors such as NaN energy, incorrect net charge, and huge partial charges

2 comment

### Describe the bug For some inputs, xtb-python produces impossible outputs which are not handled as errors. ### To Reproduce This is a script to demonstrate unhandled xTB errors for...

unconfirmed