Centering coordinates for energy calculation

Gary gary... at
Tue Jul 19 17:10:34 UTC 2016


I am trying to calculate the electric field above a single non-periodic 
molecule system. I am using a cell much larger than the molecule to avoid 
interactions between the periodic image (the cell is [26.0, 21.0, 15.0]).

As I am only interested in looking at the field above the molecule, I have 
performed the geometry optimisation and the electric field calculation with 
the keyword

  CENTER_POINT 13.0 10.5 0.0

which should place the molecule in the center bottom of the cell. Looking 
at the coordinates of the optimised configuration, this is not the case. 
The molecule is in the bottom left bottom of the cell instead, and the 
resulting EFIELD_CUBE is cut off the edge. How do I place the molecule 
where I want it? Should I use the CENTER_COORDINATES at all during 

Attached is the input file.


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