[molpro-user] Forcing occupation numbers for HF initial guess

[Nike Dattani]

Greetings!
I am using MOLPRO 2012 and would like to have ROHF for Li2 with the
following:

alpha occupancy:  3   0   0   0   1   0   0   0
beta  occupancy:   1   0   0   0   1   0   0   0

But even if I have:
occ,3,0,0,0,1,0,0,0

The ROHF program prints:
"Orbital guess generated from atomic densities. Full valence occupancy:
 2   0   0   0   2   0   0   0

Initial alpha occupancy:  2   0   0   0   2   0   0   0
Initial beta  occupancy:   1   0   0   0   1   0   0   0",

and the SCF converges to this (incorrect) solution.

I was not able to fix this by using "sym 1" in the wf card, and/or
by adding  "closed,1,0,0,0,1,0,0,0".

Said another way, the input file:
========
geometry={angstrom;Li1;Li2,Li1,3.065}
basis = cc-pVDZ
wf,charge=0,spin=2,sym=1
occ,   3,0,0,0,1,0,0,0
closed,1,0,0,0,1,0,0,0
core
rhf
========
gives an ROHF occupancy with sym=5 and:
alpha occupancy:  2   0   0   0   2   0   0   0
beta  occupancy:   1   0   0   0   1   0   0   0

regardless of whether or not I have "sym=1" and/or the "closed" card
specified as above.

What can I do to force the correct initial guess to have the occupancies I
want?

Respectfully yours,
Nike Dattani
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