On 4/11/2011 5:14 PM, Ravi Kumar Venkatraman wrote:
*Dear all,**
*
* I wanted to minimize the energy of a single molecule. How
emtol and emsteps I have to put to get optimised single molecule
structure.*
*
Set them to whatever size seems reasonable to you and leaves you with a
result you want. See chapter 7 for description of the parameters.
Mark
*
--
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