"Hi everybody, I need to find some TS related to conical intersections, and I will try the Spin-Flip TDDFT approach. My questions are: Where is SF-TD-DFT efficiently implemented? Which DFA is adequate for my purpose?
Lucas Gian Fachini
I have had good results using ORCA 5.0.4, the approach is easy to perform and the package is reliable and free for academic use. Also, the documentation is really well made and most theory levels are available. I'd go for that.
But if I am not wrong, it is also possible to perform SF approaches using Gaussian16 and most of the more 'well-known' packages.
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Rishu Khurana
You can use Q-Chem but it is a paid software.
The developers mostly implement all of the versions of SF TDDFT in Q-Chem.
Ofcourse, SF TDDFT is also available in Orca.
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