| 11:18:45 AM PDT - Wed, May 6th 2015 |
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Hello -
I want to use nwchem to calculate an energy gradient as a water molecule is moved away from an ion (ie. calculate the energy at 2.4 angstroms, 2.6, 2.8, etc.). I know I can do this using the 'geometry adjust' block as below:
geometry adjust
zcoord
bond 1 2 2.5 oyb
end
end
I can then import the movecs file from the previous geometry and use 'task dft gradient' to calculate the energy at this distance. However, this approach is extremely tedious for any significant number of points.
I have seen in the nwchem manual that there is a solution to this problem using python within the nwchem input file, but have been unable to get implement it and don't fully understand the example provided in the manual.
How can such a task be accomplished?
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