Subject: New EHMO and Oscillator Strength Package

From: [email-masked] (Ruedi Rytz)
Date: Mon, 4 Dec 1995 19:09:23 +0100 (NFT)

We can offer you the DOS/Windows3.1 binaries of 

                                 ICON-EDiT

                          an Extended-Hueckel and 
                     Oscillator Strength Calculation
                                  Package

            by Gion Calzaferri, Ruedi Rytz, and Martin Braendle

               Institute for Inorganic and Physical Chemistry
                  Freiestrasse 3, 3012 Berne, Switzerland

                         Copyright by the Authors

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   THE FULL VERSION FOR IBM RS/6000 AS WELL AS FOR DOS/WINDOWS ALONG WITH A
   DETAILED MANUAL WILL BE MADE AVAILABLE BY MARCH 1996. IT WILL BE DISTRIBUTED
   ON DISKETTES TO A PRICE OF US$ 60 TO COVER OUR EXPENSES. YOU CAN ODER IT BY
   SENDING A FAX TO PROF. DR. G. CALZAFERRI (FAX: +41 31 631 39 94). DO NOT
   FORGET TO INCLUDE YOUR SHIPPING ADDRESS.

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ICON-EDiT is a FORTRAN program package that performs extended-Hueckel and 
oscillator strength calculations on molecules.

s,p,d orbitals, a two-body repulsive energy term, different Wolfsberg-Helmholz
formulas, charge iteration procedures, geometry variation and an FMO option are
included.

ICON-EDiT consists of three parts, INPUTC, ICONC, and EDiT.

The INPUTC part of the package is a self-explanatory input program. It reads
the necessary parameters such as the valence orbital ionization energies
(VOIEs), the Slater-type orbitals (STOs) as well as the charge-iteration
parameters from the ASCII data files ATOMDEF.DAT, VOI.DAT, and FOI.DAT in order
to generate the file SOMENAME.KAR (Cartesian coordinates) or SOMENAME.GEN
(internal coordinates with geometry variation). As ICONC is designed to work
with Cartesian coordinates, the previously generated internal coordinate file
SOMENAME.GEN can be converted to a Cartesian file named TEMP.KAR (cf. INPUTC
Option #3). The parameter files may be extended and/or adapted to meet the
requirements of the user.

ICONC performs extended-Hueckel calculations on files created by INPUTC.

EDiT allows to calculate oscillator strengths of electronic dipole-induced
transitions (EDiTs) based on Slater-type extended-Hueckel wave functions.

You can get ICON-EDiT from the anonymous ftp server "iacrs1.unibe.ch" 
(130.92.11.3). You will find the 32-bit binaries (iconedit.zip) along
with a few representative examples (examples.zip) in pub/ICON-EDiT. More 
information is included in the file README.1ST.

Enjoy the programs

Ruedi Rytz and Gion Calzaferri
-- 
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Ruedi Rytz                            |  Welcome my son, welcome to the machine.
                                      |           Where have you been?
Institute for Inorganic and           |  It's alright we know where you've been.
Physical Chemistry                    |      You've been in the pipeline...
                                      |
University of Berne                   |                          
Freiestr. 3, CH-3012 Bern             |                       Pink Floyd 
E-Mail [email-masked]        |         Wish you were here
Tel. +41 31 631 42 25                 |
Fax +41 31 631 39 94                  |
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