[molpro-user] Na+, BSSE

[Peter Knowles]

Your error is that you are trying to do a calculation where the number of electrons correlated is zero. You might want
core,1
in both places in your input, under the reasonable assumption that you care about the correlation effects involving the sodium 2s and 2p.
Peter

--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email: KnowlesPJ at Cardiff.ac.uk Web: http://www.cf.ac.uk/chemy/staff/knowles.html

>>> "erol yildirim" <eroly99 at hotmail.com> 18/11/2005 13:05 >>>
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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