From NWChem
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| 11:01:53 AM PDT - Wed, Oct 5th 2011 |
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I am fairly new to NWchem, so my PI is having me re-run nwchem jobs of one of his grad students with very simple basis sets. I was given an old nwchem.nw file where the basis set for vanadium was lanl2dz_ecp.
Here is part of the original file:
basis spherical
* library 6-311+g** except V
V library lanl2dz_ecp
end
ecp
V library lanl2dz_ecp
end
dft
mult 2
iterations 120
xc perdew91 0.81 pw91lda 1.00 slater 0.8 becke88 nonlocal 0.72 HFexch 0.2
end
driver
maxiter 60
end
task dft optimize
task dft property
property
dipole
end
Here is the new file with my changes:
basis spherical
V library 6-31g
end
ecp
V library 6-31g
end
dft
mult 2
iterations 120
xc perdew91 0.81 pw91lda 1.00 slater 0.8 becke88 nonlocal 0.72 HFexch 0.2
end
driver
maxiter 60
end
task dft optimize
task dft property
property
dipole
end
With my changes, the server refuses to even run my job. I have a feeling the problem lies in the line I've marked in bold. I have no idea what that code means, but I think it somehow corresponded to the original basis set from the old file, and needs to be changed for the simpler basis set. Where could I find information about this kind of syntax?
Thanks in advance!
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