Hi,
I want to calculate the energy curve of simple diatomic system with weak binding such as Be-He. The problem is, when I include c4v symmetry to the input file, it gives me the following error:
0:bsse_input: number of atoms is wrong:Received an Error in Communication
------------------------------------------------------------------------
bsse_input: number of atoms is wrong 911
With c1 symmetry it works but memory demand is too high for desired level of theory and basis set. The input file is as follows:
title "Be-He-test"
ECHO
PRINT high
geometry
Be 0.00000 0.00000 0.00000
He 3.00000 0.00000 0.00000
symmetry c4v
end
basis
Be library aug-cc-pVQZ
He library aug-cc-pVQZ
bqBe library Be aug-cc-pVQZ
bqHe library He aug-cc-pVQZ
end
bsse
mon metal 1
mon gas 2
end
scf
uhf
end
tce
scf
ccsd(t)
thresh 1.0e-10
tilesize 6
end
task tce energy
What is the problem and how can I fix it?
Thank you in advance.
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