Joe Gilkes

icon company University of Warwick icon location Coventry, UK icon location Computational chemist researching both large-scale reaction networking for extended-timescale materials degradation, and targeted generative molecular design.

Results 13 comments of Joe Gilkes

NaN results in H2 geometry optimisation

Thanks for confirming. Switching to LBFGS seems to mitigate this like you said. Are there any performance drawbacks to using LBFGS with xTB or does it perform just as well...

NaN results in H2 geometry optimisation

Sorry to report that this issue does still appear to be occurring with LBFGS as well, albeit much less frequently so it's even harder to diagnose.

SSAs for stiff systems

Fair enough, thanks for the info.