[molpro-user] Na+, BSSE

[erol yildirim]

I want to calculate the counterpoise corrected NaHe+ potential with pv5z 
basis set. there is not any problem in calculating the CCSD(T) energy for 
NaHe+, He calculation in NaHe+, and separate calculation for He. There is an 
error in the input cards in the calculation of Na+, may be because of occ or 
core cards. I could not find my error. can you help me? Here are my Na+ 
inputs.

text,cp calculation for na
geometry
ang
Na
He Na r
end
r=2.34
set,charge=1
dummy,he
hf
wf,symmetry=1,spin=0
ccsd(t)
occ,3,1,1
core,3,1,1
e_na=energy

text,separate calculation for na
geometry={na}                       !geometry for na alone
set,charge=1
hf;
wf,10,1,0
ccsd(t)
core,2,1,1,0,1,0,0,0
occ,2,1,1,0,1,0,0,0                 !CCSD(T) for na
e_na_inf=energy         !save energy in variable e_na_inf

bsse_na=(e_na-e_na_inf)*tocm

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