Author Topic: a problem on the calculation of electrostatic potentials  (Read 3444 times)

wuhen

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a problem on the calculation of electrostatic potentials
« on: June 06, 2012, 05:16:54 am »
hi
I have done some jobs on the hydrogen bonding in ground and excited states . In the comments of one paper replys, the reviewer reply that "To explain the weakening of the interaction in ES, the authors should calculate the electrostatic potentials on the related atoms because the hydrogen bond is dominated by electrostatic interaction. Herein, how i can calculate the electrostatic potentials in ground and excited states and reprensent it. I have added $pointval pot in control file, how i submit the jobs in ground and excited states and decrible it clearly.
Thans very much
« Last Edit: June 08, 2012, 02:49:26 pm by wuhen »