# [molpro-user] RASSCF question

Susana Gomez Susana.Gomez at pci.uni-heidelberg.de
Thu Jun 2 18:57:32 BST 2011

```Dear Molpro users,

I am trying to calculate some valence and the low-lying Rydberg states of
formaldehyde. This is part of my input:

-----------------------------------
multi;
occ,10,4,4,1;closed,2,0,0,0;
config;
restrict,0,1,7.1,8.1,9.1,10.1,3.2,4.2,3.3,4.3,1.4;
wf,16,1,0;state,5;
wf,16,2,0;state,3;
wf,16,3,0;state,4;
wf,16,4,0;state,4;
orbital,2140.2
natorb, ci, print=10;
------------------------------------

The Rydberg states are described as single excitations to the virtual
orbitals given in the "restrict" part but, with this input, I m also
getting high-lying Rydberg states that I am not interested in.

I just want to calculate the low-lying Rydberg states coming from single
excitations from three of the occupied orbitals (1b1, 1b2 and 2b2), that
is,
the following configurations:

(3a1, 4a1, 5a1)^6 (1b1)^1 (1b2, 2b2)^4 (7a1-10a1, 3b1-4b1, 3b2-4b2, 1a2)^1

and

(3a1, 4a1, 5a1)^6 (1b1)^2 (1b2, 2b2)^3 (7a1-10a1, 3b1-4b1, 3b2-4b2, 1a2)^1

So, my question is: How can I further restrict the calculation to include

just excitations from the 1b1, 1b2 and 2b2 occupied orbitals to the
above-mentioned virtual orbitals?

If someone could help me, I would be very thankful.

Thanks a lot and best regards,
Susana
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