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Optimization and NBO Calculation

Masoud Nahali


When we optimize a system by DFT considering NBO commands in the Firefly input file, Firefly does the NBO calculations twice and write them as output. One is before starting DFT optimization process and the another one is after last optimization step. It seems to be reasonable to write it once just after finishing the last optimization step ? Shouldn't it ?

Is there any keyboard to force it to do that once or there is a need to do a small change in the code ?
I appreciate your reply in advance. Many Thanks, Sincerely Yours.

                                                                           Best Wishes, m


Masoud Nahali

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