The input file structure has changed between PSI3 and PSI4 (the latter being largely a rewrite), so it should be PSI4 really.
PSI3 does not have a DFT module, but in theory the HF results could be included, except a simple geometry optimization took more than 150 steps and doesn't seem to go anywhere, so I have not included it yet.
baoilleach
commented
10 years ago
The input file structure has changed between PSI3 and PSI4 (the latter being largely a rewrite), so it should be PSI4 really.
PSI3 does not have a DFT module, but in theory the HF results could be included, except a simple geometry optimization took more than 150 steps and doesn't seem to go anywhere, so I have not included it yet.