Resent Progress of Extended Huckel MO--summary



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: davide ^at^ csmtbo.mi.cnr.it
 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:
         <Gjlinker ^at^ aol.com>
      To:
         chemistry ^at^ www.ccl.net
 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
 linker ^at^ ilovechocolate.com
 drs Gerrit-Jan Linker
 Analyst programmer  ^at^  SCT international Ltd.
 Manchester UK
 email:   linker ^at^ ilovechocolate.com
 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 <bruehwi ^at^ solar.iac.unibe.ch>
      To:
         chemistry <chemistry ^at^ www.ccl.net>
 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     telkuni ^at^ venus.dti.ne.jp
   Representative of Research Information Service
   of Molecular/with Knowledge Management 
      Bunshi Gijyutu
  ---------------------------------------------------