error while running code to dertermine energy between 2 non-bonded atoms

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Gets Around

2:52:22 AM PDT - Fri, May 9th 2014
Hello Huub, Thank you for your reply. But I was trying to calculate the DFT energy between non-bonded O-atom and H-atom, not OH- ion. data i have so far for calculation: O -1.874 24.116 62.689 H 0.878 22.906 65.000 distance between O and H: 2.50 angstrom. thank you.