Thanks Lori, this does indeed get my DKH up and running again. But unfortunately I can’t seem to reproduce the DKH2 energies from Molpro. In the simple input below for Ne atom, the DKH2 HF energy is about 4 mEh higher in energy. Things are even worse if I use the non-relativistically contracted basis set (I get an exact match with Molpro if I turn DKH off in this latter case). Using a larger uncontracted auxiliary set (than the uncontracted orbital set) doesn’t help. For the input below, Molpro gives a HF energy of -128.66891610. Psi4 gives -128.6642012.
memory 450 mb
molecule Ne {
0 1
Ne
}
set {
reference rhf
basis cc-pvtz-dk
relativistic dkh
dkh_order 2
print 2
scf_type pk
}
energy(‘scf’)