Interesting! And thanks for your script, I ended up coding something similar before reading your reply.
Here is my attempt at producing the same energy values along both codes.
The following input for ORCA 4…
! HF old-DKH-TZVPP DKH AutoAux LargePrint
*xyz 0 1
H 0.00 0.00 0.00
F 0.00 0.00 0.92
*
…gave the following values of energy:
Total Energy: -100.15187130 Eh
Nuclear Repulsion: 5.17673356 Eh
The following input for Psi4 (using the basis sets provided by ORCA 4)…
molecule {
H 0.00 0.00 0.00
F 0.00 0.00 0.92
}
set {
scf_type pk
basis hf
relativistic dkh
}
energy('hf')
…produced the following (I am showing all significant digits each package gives me):
Total Energy: -100.1460133852145304 Eh
Nuclear Repulsion: 5.1767335622934798 Eh
Not good!
I then tried to decontract the basis in ORCA (with Decontract). I got the following:
Total Energy: -100.15275457 Eh
Nuclear Repulsion: 5.17673356 Eh
Using the decontracted basis set (from the last run with ORCA) generated the following with Psi4:
Total Energy: -100.1527545735322491 Eh
Nuclear Repulsion: 5.1767335622934798 Eh
Pretty close! I will try to apply the same procedure to SAPT but I think the issue is settled!
Thank you again!