Thank you very much for your reply. I modified the GitHub example to increase the convergence threshold as following
#! DKH comparison Psi4 vs. Molpro from Problems enabling DKH - #3 by Kirk
memory 450 mb
molecule Ne {
0 1
Ne
}
set {
reference rhf
basis cc-pvtz-dk
#rel_basis cc-pvtz-dk-decon
relativistic dkh
dkh_order 2
print 2
scf_type pk
D_convergence 1e-10
E_convergence 1e-10
}
e = energy(‘scf’)
print_variables()
and the molpro input is
memory,120,m
gprint,basis
dkho=2
angstrom
geometry={angstrom;ne}
wf,charge=0,spin=0
!basis=cc-pVDZ-DK
gthresh,energy=1.d-10
gthresh,orbital=1.d-10
basis,ne=cc-pVTZ-DK
{hf
}
I got -128.668916123700 from psi4 1.7 and -128.668916104512 from molpro 2022, about 1.92e-08 energy difference, looks excellent!