Subject: Ab initio bond orders/valencies

From: [email-masked] (Peeter Burk)
Date: Wed, 9 Mar 1994 17:34:58 +0100 (MET)

Dear netters,
In order to estimate the aromaticity of some little cyclic
compounds I would like to calculate the bond orders and bond
valences at ab initio level using methods proposed by K.Jug (K.Jug,
J.Am.Chem.Soc., 99, 7800 , 1977; M.S.Gopinathan and K.Jug,
Theor.Chim.Acta, 63, 497, 511, 1983). 
As much as I understand, the calculation of above mentioned
parameters from ab initio calculation results is quite
straightforward, if you have the density matrix, corresponding to
orthonormal set of atomic orbitals. 
The problem is, that the density matrix you can get from routine ab
initio calculations (Gaussian, etc.) to my best knowledge does not
correspond to orthonormal atomic orbitals. 
So my question is how can I get from my Gaussian92 calculation
results the density matrix corresponding to orthonormal atomic
orbitals? Is there any program, which can do the trick? Or even
better, calculate for me directly the bond orders and valencies?
Thanking you in advance,
                       Peeter Burk

-- 
Peeter Burk                             Jakobi 2, EE2400 Tartu, Estonia
Institute of Chemical Physics           Phone (372-34) 31-263   	
Tartu University                        Fax   (372-72) 41-453   	
Estonia                                 E-mail [email-masked]