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Re: BSSE with DFT

Siddheshwar Chopra

Dear Adnan,
The BSSE calculation steps are explained very well in Firefly 8.1.0 manual page numbers 76 onwards. In case you have still any doubts, please feel free to discuss.


On Wed Mar 15 '17 11:46pm, Adnan AK wrote
>Hello Dear Firefly users

>I want to calculate BSSE or Counterpoise corrections using DFT method for water dimer in Firefly. But I am confuse that how I do it how I made input for these calculations?
>Please help me I am using 6-311++G(d,p) basis set.

>Best wishes.

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