[molpro-user] Calculation for excited Ne+

[enrico bodo]

Dear Lorenzo,

I have encountered the first problem and I have written a message to this list but I have obtained no answer yet. 
Older version of Molpro used to force the occupancy as specified by the open directive, but the last one 
seems to ignore it and "opens" always the last occupied orbital. 
You can also use the rotate directive to move the core orbital up so that molpro will create a hole there.  

As for the MRCI, I think that it is impossible for the current implementation to keep the core hole vacancy. It 
will eventually be filled during the single excitation. 



--
Enrico Bodo  -  Assistant Professor in Theoretical Chemistry
Sapienza University of Rome
Department of Chemistry

On May 6, 2013, at 6:25 PM, Lorenzo Lodi <l.lodi at ucl.ac.uk> wrote:

> 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
> 
> 
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