Diatomic system energy calculation


Just Got Here
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.

Forum Regular
Use the z-axis as your symmetry axis, i.e.

geometry
Be 0.0 0.0 0.0
He 0.0 0.0 3.0
symmetry c2v
end

also note that I put in the symmetry as c2v rather than c4v since TCE only works with Abelian groups.


Forum >> NWChem's corner >> Running NWChem