Optimisation under edf2 dft

How to specify optimization with edf2 under dft ?


Was there something unclear in the documentation on DFT or OPTKING?

memory 1024 mb

molecule mol {
0 1
O 0.00000000 0.00000000 0.00000000
H 0.76267900 0.54827500 -0.07127200
H -0.26308000 0.05126400 0.90306000


set scf_type df
set basis 6-31G(d)
set reference rks


e, wfn = optimize('edf2', return_wfn=True)
e, wfn = frequencies('edf2', return_wfn=True)
oeprop(wfn, "MULLIKEN_CHARGES")

I used this file but seems not working

It runs just fine for me, though I am using a more recent version of Psi.

Can you post the error message you’re getting and the first ten lines of the output file?

Thanks you very much it’s an old release so probably edf2 is not implemented. I have installed new release through conda and it works fine. Is there any peer reviewed paper citing psi4 ?

If you want to cite Psi4, we have instructions here.