From peeter@chem.ut.ee Wed Mar 9 11:40:46 1994 Received: from giga.chem.ut.ee for peeter@chem.ut.ee by www.ccl.net (8.6.4/930601.1506) id LAA26424; Wed, 9 Mar 1994 11:16:31 -0500 Received: by giga.chem.ut.ee (Linux Smail3.1.28.1 #14) id m0peRDm-00023yC; Wed, 9 Mar 94 17:34 MET Message-Id: From: peeter@chem.ut.ee (Peeter Burk) Subject: Ab initio bond orders/valencies To: chemistry@ccl.net Date: Wed, 9 Mar 1994 17:34:58 +0100 (MET) X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1288 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 peeter@chem.ut.ee