Hi, all.
Biphenylacetylene is a fragment of molecules which I have been studying, and I happen to find that for such molecules NWCHEM failed to create z-matrix (auto-z).
error text is:
------
auto-z
------
!! There are insufficient internal variables: expected 100 got 102
!! Either AUTOZ failed or your geometry has changed so much that the
!! coordinates should be regenerated.
------------------------------------------------------------------------
geom_binvr: #indep variables incorrect 10000102
minimal example illustrating this:
title "biphenylacetylene def2-SVP DFT geometry optimization"
geometry
symmetry D2h
H -9.300 0.000 0.000
C -8.200 0.000 0.000
H -8.050 -2.165 0.000
C -7.500 -1.212 0.000
H -8.050 2.165 0.000
C -7.500 1.212 0.000
C -5.400 0.000 0.000
H -5.550 -2.165 0.000
C -6.100 -1.212 0.000
H -5.550 2.165 0.000
C -6.100 1.212 0.000
C -4.000 0.000 0.000
C -2.800 0.000 0.000
C -1.400 0.000 0.000
H -1.250 -2.165 0.000
C -0.700 -1.212 0.000
H -1.250 2.165 0.000
C -0.700 1.212 0.000
C 1.400 0.000 0.000
H 1.250 -2.165 0.000
C 0.700 -1.212 0.000
H 1.250 2.165 0.000
C 0.700 1.212 0.000
C 2.800 0.000 0.000
C 4.000 0.000 0.000
C 5.400 0.000 0.000
H 5.550 -2.165 0.000
C 6.100 -1.212 0.000
H 5.550 2.165 0.000
C 6.100 1.212 0.000
C 8.200 0.000 0.000
H 8.050 -2.165 0.000
C 7.500 -1.212 0.000
H 8.050 2.165 0.000
C 7.500 1.212 0.000
H 9.300 0.000 0.000
end
basis spherical
H library def2-SVP
C library def2-SVP
end
dft
xc b3lyp
end
driver
xyz
end
task dft optimize
bug fix is to set noautoz
I hope that this information will help improve nwchem.
With respect, Vladimir.
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