Subject: W:Bond order program

From: "Istvan Mayer" <mayer*at*chemres.hu>
Date: Tue, 26 Apr 2005 12:07:36 -0400

Dear CCL-ers,

this is to inform you that a new small program called

                        BORDER

has been prepared for calculating bond order and valence indices, as
defined in I. Mayer, Chem. Phys. Lett. 97, 270, 1983 (closed shell), ibid.
117, 396, 1985 (open shell) etc. It can be used at the RHF, UHF level. In
the case of DFT calculations, the single determinant built up of the
Kohn-Sham orbitals is considered. The program uses my original bond
order routine of 1982/83 and some routines from the program APOST by
I. Mayer and A. Hamza (Budapest, 2000)

The program requires only a formatted checkpoint file calculated in a
Gaussian run (G92...G03). It is applicable for large systems (up to 2000
orbitals) and can easily be extended further.

The program may be freely downloaded from our website

             http://occam.chemres.hu

where other programs of our group (energy decomposition, prediction
of primary mass spectrometric fragmentations etc.) are available, too.

Istvan Mayer

------------------------------------------------------

Prof. Istvan Mayer
Chemical Research Center
Hungarian Academy of Sciences
H-1525 Budapest, P.O.Box 17, Hungary

Phone: (+361) 438-4141, 438-4123  (ext.295,107)
Fax:   (+361) 325-7554, 325-7750

e-mail: mayer*at*chemres.hu

------------------------------------------------------