PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

the references as given in current version of combined input.doc:

          Bond orders and valences -
          M.Giambiagi, M.Giambiagi, D.R.Grempel, C.D.Heymann
              J.Chim.Phys.  72, 15-22(1975)
          I.Mayer, Chem.Phys.Lett. 97,270-274(1983), 117,396(1985).
          M.S.Giambiagi, M.Giambiagi, F.E.Jorge
              Z.Naturforsch.  39a, 1259-73(1984)
          I.Mayer, Theoret.Chim.Acta  67, 315-322(1985).
          I.Mayer, Int.J.Quantum Chem.  29, 73-84(1986).
          I.Mayer, Int.J.Quantum Chem.  29, 477-483(1986).
          The same formula (apart from a factor of two) may also be
          seen in equation 31 of the second of these papers (the bond
          order formula in the 1st of these is not the same formula):
          T.Okada, T.Fueno  Bull.Chem.Soc.Japan 48, 2025-2032(1975)
          T.Okada, T.Fueno  Bull.Chem.Soc.Japan 49, 1524-1530(1976)
          a review about bond orders:
             I. Mayer, J.Comput.Chem. 28, 204-221(2007).

Regards,
Alex


On Tue Jun 2 '09 10:17pm, Raul Mera wrote
-----------------------------------------
>Dear all,

>I would like to know how the "bond order and valence analysis" is performed in Firefly, and I have not been able to find something about it in the documentation.

>I would really appreciate either a reference or an explanation.

>Thanks in advance,

>Raśl