I am working in an investigation of photochemistry reaction in which corresponding to ground state and excited state calculations. Then I want to study the transition sate which locates on an excited state energy level. So I would like to know that can I apply the excited state (TDDFT) calculation to transition state search ?, let says in Gaussian program. The below is an example of gaussian input,
------------------------------------------------------------------
# OPT(TS,calcfc) Freq TD(nstate=3,root=1,singlet) B3LYP/6-31G(d)
! title or comment
charge / spin mult
xyz coordinate of molecule which supposed to be as transition state guess structure
...
...
Thanks you in adv.
Dear Ketkaev: Whatever you might call my cautionness, I anyway would advice to use MP or CC or any much more advanced and refined, more up to date extended perturbational treatment for excited states. MO generally performs poorly in delicate cases for the excited case, not taking into account electronic rearrangements under it during the transition, see? And having any CI or anything isn't really helpful, but causes much additional headache in chosing the configurations.
Dear Ketkaev
In the gaussian16 program there are improvements for the search of transition states in excited states. You could look for these features in the new version.
Best regards.
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry