UT theoretical chemistry code forum

thank you for you help.
Regards

Dear all,

I'm doing CI-NEB calculations on a CO2 molecules diffusing LINEARLY along an axis, ie O2-C-O1 at the starting point becomes O2-C-O1 at the ending point and would like to do the same calculation but with the CO2 molecules rotating between the starting and ending points, ie O2-C-O1 becomes ...

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

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 ...