UT theoretical chemistry code forum

Hi,

I'm running CI-NEB calculations on a CO2 molecules going from one vacancy to the next one in order to get the barrier energy between those 2 positions. Is there any optimizers that allow the user to put distance constrains on selected atoms? in my case, between the carbon and oxygens of the CO2 molecule.

best regards
Hub

I think that your best bet is to run vasp as a calculator through ASE. There, you specify distance constraints.

ok. i'll have a go. thank you.
best regards
Hub