How to specify optimization with edf2 under dft ?
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
mol.update_geometry()
mol.symmetrize(1e-3)
e, wfn = optimize('edf2', return_wfn=True)
e, wfn = frequencies('edf2', return_wfn=True)
oeprop(wfn, "MULLIKEN_CHARGES")
mol.print_out()
print_variables()
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.