UT theoretical chemistry code forum

Good, thank you Prof. Henkelman for your support. Have a nice day!

Dear Prof. Henkelman,

Thank you for the clarification! I suppose that if two steps are apparent in the NEB calculation, it would be also more accurate to divide it into two separate calculations as you've suggested because the LCLIMB functionality works only for the highest TS.

All the best
Miroslav

Dear all,

I am wondering whether it is appropriate to use the NEB method for finding transition state(s) in reactions that may not necessarily be elementary, such as beta-elimination of halogen atoms in halogenated hydrocarbons on a solid catalyst. These reactions are sometimes thought of as ...