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Re: Optimization and NBO Calculation

Alex Granovsky
gran@classic.chem.msu.su


Dear Masoud,

this behavior is consistent and quite traditional for Firefly.
This is also what various visualizers expect to find in the output file.
Does this behavior create some specific problems?
Are there any specific reasons why you are asking to change this?

Kind regards,
Alex Granovsky



On Sun Dec 9 '12 2:07am, Masoud Nahali wrote
--------------------------------------------
>Hi

>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
>SUT
>masoud.nahali@gmail.com
>alum.sharif.edu/~m_nahali

>


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