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               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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CONTENTS OF THIS FILE

1) What is ICON-EDiT?
2) What does the distribution contain?
3) How do I install the package?
4) How do I run ICONC?
5) How do I run EDiT?
6) What are the requirements of your PC?
7) References


1) What is ICON-EDiT?

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.


INPUTC

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

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


EDiT

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


ICON-EDiT runs on  PC, VAX, IBM RISC and many more. No machine specific 
specialties have been included.


2) What does the distribution contain?


PROGRAMS

The 32-bit binaries of INPUTC, ICONC, and EDiT compiled by MICROSOFT FORTRAN
PowerStation are distributed along with the appropriate DOS (DOSXMSF.EXE) and
Windows (DOSXNT.386) extender programs.


PARAMETER FILES

The parameter files are

  o ATOMDEF.DAT containing the atom symbols, the number of valence electrons,
    the quantum numbers of the orbitals, the corresponding Slater exponents,
    and the Coulomb integrals. For most of the main group elements the quantum
    number ND has been set equal to zero. A quantum number of zero means that
    the corresponding atomic orbital is skipped. To include d orbitals ND = 0
    has to be substituted with ND = 3, 4 or 5 depending on the period to which
    the atom belongs.

    Special notation: atomic symbols followed by M, -, 1, 2 or 3 have the
    meanings: metal, anion, cation, higher oxidation states.

    Be careful! It is always wise to check whether the parameters are well
    suited to your problem.

  o VOI.DAT and FOI.DAT containing the charge iteration parameters for main
    group and transition elements, respectively.


INPUT FILES

Some ready to use example files are

 o for ICONC (Cartesian coordinates)

   - BIPY.KAR
   - H2O.KAR
   - GLYCIN.KAR
   - NICO4IT.KAR (with charge iteration)

 o for ICONC (internal coordinates)

   - BENZENE.GEN
   - H2.GEN (with variation; after calculation cf. ENERTOT.DAT, ENERNI.DAT)
   - CH4.GEN (with variation and MOBY output, cf. ch4.mo)
   - PROPEN_F.GEN (FMO calculation)


 o for EDiT calculations

   - MNO4-.GEN
   - MNO4-.EDI
   - MNO4-.MO


For comparison the following output files are included

 o for ICONC

   - BIPY.OUT
   - H2O.OUT
   - GLYCIN.OUT
   - NICO4IT.OUT
   - BENZENE.OUT
   - H2.OUT
   - CH4.OUT
   - PROPEN_F.OUT
   
 o for EDiT

   - MnO4-.EDO
   - MnO4-.EDS


3) How do I install the package?


You may wish to copy all distributed files to your hard disk in a directory
called C:\ICONEDIT. Unpack the two archives by typing

  PKUNZIP *.ZIP

Under DOS you are ready to go. However, if you plan to use the programs under 
Windows (DOS Shell) you should install the 32-bit extender program DOSXNT.386 
by adding the line

  DEVICE=C:\ICONEDIT\DOSXNT.386

to the [Enh386] section of your SYSTEM.INI file. If you wish to copy the files
to different directories to meet your requirements you are encouraged to do
so.  However, make sure that the 32-bit DOS extender DOSXMSF.EXE can be loaded
and do not forget that INPUTC needs to open ATOMDEF.DAT, VOI.DAT, and FOI.DAT.
EDiT will use the files SOMENAME.GEN, SOMENAME.MO, and SOMENAME.EDI as its
input.


4) How do I run ICONC?

For input files that are already in Cartesian coordinates (files with the
extension KAR) simply type at the DOS prompt

  ICONC < SOMENAME.KAR > SOMENAME.OUT

(If you wish to keep the distributed output files for comparison make sure 
you do not overwrite them by choosing a different name.)

ICONC will read the input from SOMENAME.KAR. Its output will be written to
stdout (the standard output device). You may wish to redirect it to a file
( > SOMENAME.OUT).


Input files that are in internal coordinates have to be converted to Cartesian
coordinates prior to running ICONC. You do this with INPUTC. Type INPUTC at the
DOS prompt and choose option #3. Follow the instructions of the program. If you
are done you should notice two new files in your working directory, namely
TEMP.KAR and TEMP.VAR. (The TEMP.VAR file is written to check that geometry
variation has succeeded, you needn't care for the moment.) Then type

  ICONC < TEMP.KAR > SOMENAME.OUT


5) How do I run EDiT?


In order to run EDiT you need to have the files SOMENAME.GEN, SOMENAME.MO, and
SOMENAME.EDI. If you don't know what the GEN files are about refer to section
1. The file SOMENAME.MO can be written with the ICONC program by choosing the
appropriate output option in the INPUTC program. (Originally, we introduced the
*.MO files to meet the requirements of the molecular modeling package MOBY by
Udo Hoeweler, Springer Verlag, Berlin 1993. We then found it convenient for the
EDiT program as well.) To do so answer the question in INPUTC "Do you want to
define additional parameter? [N]" with Y. Choose option #2 "Controlling output
options". MOBY output is then requested by choosing #22. Now you are ready to
run ICONC as described in section 4. MOBY output is then dumped to
SOMENAME.MO.  The file SOMENAME.EDI has to be prepared separately with an ASCII
editor. Check the file MnO4-.EDI in this distribution and comments made therein
to get an overview of possible KEYWORDS that are controlling EDiT output. Run
the program from the DOS prompt by typing

  EDiT < SOMENAME.EDI > SOMENAME.EDO

(Note: On DOS Machines the name EDiT may interfere with the DOS EDITOR, you may
wish to rename EDiT to EDiTOR, Electronic Dipole-induced Transitions by Slater-
type ORbitals.)


6) What are the requirements of your PC?

ICON-EDiT runs on PC i386 and higher. As all declared data must load into
memory at startup, a compromise between the desire to treat as large systems
as possible and the memory requirement had to be made. We decided to compile
ICON-EDiT for 100 atoms and 400 AOs. This allows to run the program on a
machine with 16 Mb of built-in RAM without needing to access virtual memory. If
you have less RAM available it is still possible to run ICON-EDiT by allowing
the program to page out parts of the memory to the hard disk (pageing).
Virtual memory management is considerably different under DOS and Windows3.1.
Under DOS the virtual memory is managed by Phar Lap DOS extender. Disk space
will be used on the drive where DOSXMSF.EXE is located. This will NOT WORK on a
compressed drive. Hence, if you use DriveSpace you will have to relocate your 
swap file by adding something like

  SET DOSX=-SWAPDIR X:\TMP 

to AUTOEXEC.BAT. If you run the programs under Windows3.1 in a DOS shell,
Windows will take care of your swap file. The size can be adjusted by starting
the Control Panel application and selecting the 386 Enhanced icon. HOWEVER, WE
STRONGLY RECOMMEND NOT TO USE THE PROGRAMS WITHIN Windows.


7) References

for 

  o ICONC
    - G. Calzaferri, L. Forss, and I. Kamber, J. Phys. Chem., 93 (1989) 5366
    - G. Calzaferri and R. Hoffmann, J. Chem. Soc. Dalton Trans., (1991) 917 
    - M. Braendle and G. Calzaferri, Helv. Chim. Acta, 76 (1993) 924
    - G. Calzaferri and C. Marcolli, J. Phys. Chem., 99 (1995) 3895

  o FMO
    - L. Libit and R. Hoffmann, J. Am. Chem. Soc., 96 (1974) 1370

  o EDiT
    - G. Calzaferri and R. Rytz, J. Phys. Chem., 99 (1995) 12141


Enjoy using this package

Ruedi Rytz and Gion Calzaferri

Modified: Mon Dec 4 17:00:00 1995 GMT
Page accessed 7109 times since Sat Apr 17 21:21:52 1999 GMT