Hello NWCHem Users
I am trying to scan along the torsion using the python pes_scan module but keep getting an error at the second torsion of 10 degrees
Input for python
python
from pes_scan import *
geom =
geometry noprint adjust
zcoord
torsion 4 3 2 1 %f hooh constant
end
end
results = pes_scan(geom, [0], [180], 18, 'dft', task_energy)
end
task python
Here is the error
error:
Scanning NWChem input - results from point 1
-151.554631999
Scanning NWChem input - point 2 of 19
geometry noprint adjust
zcoord
torsion 4 3 2 1 10.000000 hooh constant
end
end
NWChem Input Module
-------------------
!! warning, imposition of constraints did not converge. dqmax= 3.3D-01
------------------------------------------------------------------------
geom_impose_constraints: failure 0
I tried similar exercise for the angle : it worked fine
it is always the torsion that fails with the above error
Has anybody else gotten similar error ?
Please suggest what I can do to omit this error.
Any help is greatly appreciated
Thanks,
Pansy
P.S. I am using NWChem version 6.5
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