TDDFT calculations in PSI4

1

Hi everyone,
I just wanted to know if PSI4 supports TDDFT calculations.

Thanks,
Shaunak

2

Psi4 will support DFT properties, excitation energies, and transition properties in Psi4 1.2. So it really depends on exactly what you mean by TDDFT.

3

To answer this old question, TDDFT typically refers to linear-response TDDFT, in analogy to TDHF, and the typical things one is interested in are excitation energies and transition probabilities (oscillator strengths), and possibly geometry optimizations for the excited states…

Since Psi4 1.2 is soon coming out, does this mean I could run TDDFT with a git version of Psi4 now?

4

I only got through coupled perturbed HF/KS before I needed to leave for MolSSI. All of the components are there for the rest if someone builds a python-based Davidson solver which there is an issue for.

Geometry optimizations are going to be quite involved however to ensure that the same state is followed.