I would like to know how to locate conical intersection using a GAMESS calculation. I really appreciate an example alone with this since I am a novice I do not have a clear idea among bunch of examples on internet given. Also I want to know the parameters as well especially for the $DATA part in GAMESS.

  • 4
    $\begingroup$ Setting up the CAS for a specific system is already a complex task; there is no general recipe for that. What you are asking goes beyond that. You are not even specifying a system that you want to calculate. I'm afraid this questions is too broad to be answerable. $\endgroup$ – Martin - マーチン Apr 22 '16 at 6:18
  • $\begingroup$ Since I am a novice I have this problem. I am working on a photochromic compound. I need to locate the conical intersection to find the transition state. I have GAMESS software to do it. I could not write the proper input so far. I will send more information $\endgroup$ – I.Shamika Apr 24 '16 at 5:31

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.