Subject: Resent Progress of Extended Huckel MO--summary

From: "T.Tsuru" <[email-masked]>
Date: Fri, 29 Dec 2000 18:09:30 +0900

Hello ! CCLers.

Some days ago, I sent a question:
> I would like to know about Extended Huckel MO(EHMO) on below
> two points.
>
> 1) I would like to install the Free good EHMO program into my Win98 PC.
>  Does somebody know such program ? And if you are using the program,
>  please add the comment of it.
>
> 2) Is there resent review of EHMO? Also, I will accept the such Web Sites
>  and books when you recommend.

I received a very useful and helpful reply. Here, I introduce it.
Thank you Irena !

   Now, CCLers, if you have any additional information, please let me know.

======= from Irena Efremenko =======

Dear Telkuni Tsuru,

The best EHMO program running with Windows I know is cacao98. It has
excellent graphics for visualization of MOs, Walsh diagram and fragment
interaction. It is set for 3500 orbitals, 20 steps and 50 variables for
Walsh diagram. Cacao98 is a betaversion 5.0 and is available upon
request from Dr. Davide M. Proserpio
(Milano, Italy); e-mail: [email-masked]

The old distribution of the program contained manual with detailed
description of the current status of EH theory. This distribution is
available from CCL web site (under Windows or DOS directory). The
discussion on "Extended Hueckel Today--opinions" on CCL was initiated by
E. Lewars about two years ago. Try to search CCL, or I can forward some
of the messages that I saved.

Recently there were the following announcments on CCL:

--1.--
Subject:
CCL:Software announcement: Extended Huckel calculator for Windows95
   Date:
        Mon, 5 May 1997 17:44:52 -0400 (EDT)
   From:
        <[email-masked]>
     To:
        [email-masked]

I want to announce Huckel 3.0, a shareware program I developed.

With the program you can perform the Huckel analysis on any molecule you
wish. The number of atoms is unlimited, the number of kinds of atoms is
unlimited and you have full control of the
parameters involved.

I tried to make this program for students as well as for researchers.
Extensive help is available online for all the options available. A
short tutorial can be taken as a quick guide through
the
program. A theory section is available for students that get interested
in the theory behind the calculations.

As input to the program you draw a structure formula. The results of a
calculations can be
viewed as a level diagram and as a MO diagram. At any stage the bare
numbers
can be
viewed: the Huckel matrix, the diagonal Hamiltonian, the eigenvectors
and the
eigenfunctions.

To preview of the software, turn to the Huckel project pages on my web
site.
Go to the
downloads section to download the program (about 4.3 MB).

http://members.aol.com/gjlinker/

Key program characteristics:
-windows 95 version only.
-draw a structure formula to define the molecule you want to calculate.
-output is presented in MO diagrams, a level diagram and in bare
numbers.
-full control of all alpha and beta parameters.
-define your own atoms in the atoms database.
-save molecules to files for later use.
-extensive help file.
-calculation of pi charges and bond orders.
-size: about 4.3 MB download
-no specific memory/hardware required

There is more information available on my web site.
Please send your comments and feedback to

[email-masked]

drs Gerrit-Jan Linker
Analyst programmer @ SCT international Ltd.
Manchester UK
email:   [email-masked]
web:     http://members.aol.com/gjlinker/index.htm

--2.--
Subject:
CCL:ICON-EDiT and BICON-CEDiT
   Date:
        Wed, 1 Oct 1997 13:55:26 +0200
   From:
        Dominik Bruehwiler <[email-masked]>
     To:
        chemistry <[email-masked]>

Dear CCLers

We can offer the full versions (the WindowsNT binaries along with the
FORTRAN sources) of the following TWO program packages:

   o ICON-EDiT
   o BICON-CEDiT

     ICON-EDiT performs extended Hueckel molecular orbital and
oscillator
strengths (i.e. UV/VIS spectra) 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.

     BICON-CEDiT performs extended Hueckel molecular and crystal orbital
as well as oscillator strengths calculations on solids. Numerous tools
such as to generate k-point sets or to transform Cartesian into
fractional
coordinates and vice versa are also supplied. The energy band and
density
of states plot programs make use of Tim Pearsons pgplot graphic library
freely available at http://astro.caltech.edu/~tjp/pgplot (supported on
numerous platforms).

UNIX Makefiles and a dos2unix shell script are included for those
wishing
to compile and run the programs under such operating systems.

Both program packages along with extensive manuals can be downloaded at
http://iacrs1.unibe.ch/

Enjoy the programs!

Gion Calzaferri, Martin Braendle, Ruedi Rytz and Dominik Bruehwiler
Department of Chemistry and Biochemistry, University of Bern,
Switzerland.

     Thanks a lot !
 ---------------------------------------------------
     Telkuni Tsuru     [email-masked]
  Representative of Research Information Service
  of Molecular/with Knowledge Management　
     Bunshi Gijyutu
 ---------------------------------------------------

---

From: "Mark A. Thompson" <[email-masked]>
Date: Fri, 29 Dec 2000 15:59:15 -0800

Dear Dr. Tsuru,

ArgusLab 2.0 has a decent implementation of EHT with parameters
for the entire periodic table.

You can download it at http://www.seanet.com/~mthompson/ArgusLab

ArgusLab is a molecular modeling program for Microsoft Windows operating
systems.

Overview of 2.0 features:
-----------------------------
1. Interactive 3D Molecule Builder with:
        Interactive 3D manipulator
        Fragment Library
        Beautify Geometry
        Automatically Add/Hide/Delete Hydrogens
        Cut & Paste
        Supports Multiple-Level Undo/Redo.
        Multiple Rendering Styles for Atoms and Bonds
        Geometry Monitors

2. Calculation Types
        Single-Point Energies
        Optimize Geometries
        Electronic Excitation Spectra
        Self Consistent Reaction Field (SCRF) Solvent Model for Electronic
Spectra

3. Molecular Mechanics
        Universal Force Field (UFF) for the entire periodic table

4. Quantum Mechanics
        Extended Huckel for entire periodic table
        MNDO, AM1, and PM3 semi-empirical Hamiltonians
        INDO1/s semi-empirical Hamiltonian
        Restricted and Unrestricted Hartree-Fock SCF

5. File Types: supports XYZ, PDB, and ArgusLab XML file formats.

6. HTML Help

7. No size limitations for molecules or calculations other than available
system resources

8. Multi-threaded architecture allows multiple molecules opened
simultaneously and running calculations

9. Runs on Windows 95/98, Windows NT 4.0, Windows 2000

Mark Thompson