basis set for Vanadium

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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
  • library 6-311g except V
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!

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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The problem lies with:

ecp
V library 6-31g
end


The 6-31g basis set is an all-electron basis set and does not have an ECP associated with it. This ECP input block will try to find an ECP, without success and the job will fail. Just remove this block.

Bert


Quote:Bock788 Oct 5th 6:01 pm
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
  • library 6-311g except V
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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