Anion calculation with diffuse functions

Fabrice GARDEBIEN fabrice.gardebien at
Tue Feb 20 15:58:48 GMT 2001

Dear Molpro user,
I have to calculate an electron vertical attachment for a neutral
with the method CI-S/6-31+G; the problem is to add my extra electron
in the 9th virtual MO (21st MO) of the neutral molecule (because of its
valence-like character). Since my system is quite simple (24 electrons
for the neutral molecule of C1 symetry) I would like to know what are
the possible input to calculate this anion particularly. I was trying

restrict,-2,-1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1   ! 8 first
virtual MO

But, one may have others or better input examples. I thank you very much

in advance.

Fabrice Gardebien.
e-mail: gardebie at

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