Firefly and PC GAMESS-related discussion club

 
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Alex Granovsky
gran@classic.chem.msu.su

The bond order analysis implemented in Firefly is based on the following papers:

M. Giambiagi, M.Giambiagi, D. R. Grempel, C. D. Heymann, Journal de Chimie Physique 72, 15-22(1975)

and

I. Mayer, Chem. Phys. Lett. 97, 270-274 (1983)

so these are Giambiagi-Mayer bond orders.


Dear Jinzhao,

did you mean that bond orders are printed at the beginning and
at the end of geomety optimization? This is by design. You cannot
request a printout of properties at the intermediate geometry points

Hope this helps.

Kind regards,
Alex Granovsky

On Fri Jan 11 '13 0:10am, Masoud Nahali wrote
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>Dear Jinzhao

>This is the forum of Firefly NOT the Gamess ! Firefly reports different bond orders (Mulliken and Lowdin) and if you have the licence of NBO you can get the NBO bond order too. Please provide more information about your input and output files so that we can help you. Best Wishes, m
>
>
>----------------------------------------
>Masoud Nahali
>SUT
>masoud.nahali@gmail.com
>alum.sharif.edu/~m_nahali
>---------------------------------------
>
>
>
>On Thu Jan 10 '13 3:29pm, jinzhao wrote
>---------------------------------------
>>I know Mayer bond order is in the end of the Gamess output files.But I find it only existes in the first output file. In the follow-up output files it disappeared. How to make it appeares in the follow-up output files?