xtb-gaussian

xtb-gaussian copied to clipboard

xtb frequency and gaussian frequency

1

I have run xtb-gaussian on an open shell molecule with a scale factor set for frozen atoms in gaussian optimization, in the xtb output file there is no imaginary frequency...

MiloCheng17

size limit to Hessian calculations?

3

hi all, Is there a perl-enforced size limit to the Hessian calculations? When I run a model that has 338 or greater atoms with calcfc, I get: failed to open...

natedey

help for ONIOM

2

Dear aspuru-guzik-group, I used your xtb-gaussian script to calculate the transition states and it works perfectly. Thanks for the nice work. Now I would have liked to use it to...

arescifina