When does Psi4 support TDDFT calculations?

TDDFT is now the most popular method to calculate excited states properties. But now Psi4 is not supported. When does Psi4 support TDDFT calculations?

1.4 for most users, 1.3 if you’re adventurous.

Most of the major “pieces” of the code are written, but we need to connect them. If you know what you’re doing, you could probably piece them together yourself… But I’m not qualified to help somebody do that.

See here for the test that we can get good excitation energies with TDDFT, which is the best guidance we have on how the pieces should be connected.

OK. Thanks a lot!

Best regards

I was browsing around and I cannot find TDDFT section in the online documentation. TDDFT is mentioned a few times, but never any settings / how to use it / is it really there. Google find a .pdf file for 1.4 version of Psi4, with TDDFT topics inside, but I … simply cannot make it run. I scanned the tests directory and there was everything but TDDFT. I found online list of tests … still nothing.

Ano now this topic, so for me it’s like it is and isn’t there at the same time and if it wat it sould have been pretty easy to find … so I am confused.

Can I use TDDFT in the current version and how ?

The situation is essentially as it was a year ago (has it been that long?). I’ll try saying it again.

Whether you can “use” TDDFT depends on what exactly you mean by “use.” If you require something that is user-friendly / “no assembly required”, no, you cannot. We will have this in 1.4, but we do not have it yet. If you want transition intensities, I don’t think so, but I could be wrong. Either way, we will have it in 1.4. If you want excitation energies and are willing to assemble code yourself, then yes. See here for examples.

TDDFT isn’t my project. I defer to @robertodr and @jeffschriber for further statements.


I got confused because the git version is 1.4 and I was wondering why cant I figure it out, but then I realized latest git is not the official release and although 1.4, tddft does not need to be there, yet :smiley:

A PR has just been submitted.
You can follow it here: https://github.com/psi4/psi4/pull/1885#issuecomment-626184715