[molpro-user] Calculation for excited Ne+

[Lorenzo Lodi]

I would like to compute the energy (using Hartree-Fock and then
configuration interaction) of an excited state of the Ne+ atomic ion
with configuration  (1s)^1 (2s)^2 (2p)^6.
I tried
{UHF; WF,nelec=9,symmetry=1,spin=1; occ,2,1,1,0,1; open, 1.1; ORBPRINT,0}

which seems to work, and produces approximately the correct energy
(about 31 hartrees above the ground state of Ne+).
On the other hand, the same input using RHF
{RHF; WF,nelec=9,symmetry=1,spin=1; occ,2,1,1,0,1; open, 1.1; ORBPRINT,0}

converges to the ground state, as if the `open, 1.1' command was
ignored. However, if I do UHF and then RHF using UHF orbitals as
starting guess then RHF also goes to the correct state. Any comments?

When I try to use the RHF orbitals for MRCI ( CISD in this case)
{MRCI; WF,nelec=9,symmetry=1,spin=1; STATE,1}

I get the error message:
CI VECTOR FOR STATE 1 DOES NOT OVERLAP SUFFICIENTLY WITH REFERENCE VECTORS
It may help to increase NSTATI, e.g., use OPTION,NSTATI=2

Setting NSTATI=2 gives the error
MORE STATES THAN REFERENCE CONFIGURATIONS:     2    1


What can I do to have MRCI to converge on the correct state?

Lorenzo