Energy Problem

Pankaj Mishra pkmis... at
Fri May 30 16:46:55 UTC 2014

Dear All,

I am trying to find the energy of water dimer for different O-O distances. 
I am facing some strange problems. 
1) Potential energy is  "- ve". If i consider this as it is, then potential 
energy is increasing as O-O distance reaches to equilibrium. In reverse, 
equilibrium O-O distance should have minimum energy. Should i consider "- 
ve" sign or not ? 
2) When  O-O distance is more than equilibrium, the potential energy should 
increase significantly which is not happening. 

I am doing ALL electron calculation with GAPW. Here i have attached my 
input file. If u have any suggestion regarding, please tell me. 

Thank you so much
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