When does Psi4 support TDDFT calculations?


#1

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


#2

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.


#3

OK. Thanks a lot!

Best regards