SIBIQ 
   		Tool to carry out semiempirical calculations 
	of molecular systems and to design molecular structures 
			using a graphical editor.


  SIBIQ includes the following semiempirical methods:

- MNDO, AM1, PM3 (all established MNDO-type methods)
- MNDO/d (extension of MNDO procedure to d-type orbitals)
- MNDOM (MNDO modified to facilitate correct treatment of systems
        with hydrogen bonds)

  SIBIQ makes it possible:

- to optimize geometry and evaluate heat of formation for closed- and
  open-shell systems. Both UHF and half-electron method could be used 
  in treatment of open-shell systems
- to search for transition states of chemical reactions using fully-
  automated TS search algorithm
- to calculate vibrational frequencies
- to estimate entropy of molecules
- to study chemical processes in solution (a point-dipole model is
  employed for solvent description) (*)
- to compute molecular electrostatic potentials (*)
- to use extensive library of molecular structures (optimized at the
  MNDO level of theory) as templates for construction of your systems.
- to design molecular structures and display calculation results with
  graphical editor featuring near-3D image quality
- to produce high-quality hardcopy output and graphics files (in 
  Windows BMP format) for subsequent editing.

  (*) these options are not included in Demo version of SIBIQ

   And, the most important part of the story: if you need additional
features to be developed (such as an extension of AM1 or PM3 to d-type
orbitals, parameters for other elements, computation of electrostatic 
potential, computation of X-ray emission spectra, support for a new 
coordinate data exchange format, to name a few), we are ready to 
discuss it with you.

   Two versions of SIBIQ are distributed:

- Demo version
- Regular version

                 YOU HAVE DEMO VERSION OF SIBIQ

   PERSONAL USE AND NON-PROFIT REDISTRIBUTION OF THIS DEMO VERSION IS
WELCOME, PROVIDED THAT GRAPHICAL PART OF SIBIQ IS NOT USED AS FRONT-END 
TO OTHER QUANTUM CHEMISTRY PACKAGES. ANY OTHER USE REQUIRES PRIOR 
WRITTEN CONSENT FROM AUTHORS.


The Demo version has the following limitations:

- maximum number of atoms is 17 (100 in Regular version)
- maximum number of orbitals is 45 (400 in Regular version)
- maximum number of excited states in configuration interaction is
  3 (10 in Regular version).
- maximum number of hydrogen bonds for MNDO/M is 30 (300 in Regular 
  version)
- solvent treatment and electrostatic potential computation are not 
  included (due to memory limitations of segmented DOS memory model)


   The following is the absolute minimum hardware necessary to run demo
version of SIBIQ: 80286 without 80287 (386/7 or better recommended),
560K of free RAM (600K + 1024K extended recommended), CGA graphics
(SuperVGA with VESA support for 640x400x256 video mode recommended).
Mouse is optional, but recommended. Regular version requires 80386 or
better CPU (coprocessor optional, but strongly recommended).

                    Obtaining Regular version of SIBIQ

   SIBIQ is essentially shareware (although you are given _unlimited_
trial period with demo version of program). You could obtain the Regular 
version of SIBIQ on the following conditions:

   - Students single machine discount registration: $100. 
   - Basic single-machine registration: $400.
   - Up to ten machines registration: $500 for first machine, plus $100
for each additional machine.
   - Site licenses and more then 10 machines setups: please call.
   - Unix version (no GUI): please call

   Regular version of SIBIQ is not copy protected.


                               Benchmarks (*)

System         Program              Final energy    Computation time
                                        kcal            sec

ClCH2COO-iPr   MOPAC 6.0             -110.003           80.
               SIBIQ 1.0.0 (demo)    -109.254           19.44
               SIBIQ 1.0.0 (full)    -109.254           15.65

4-Me-pirimidin MOPAC 6.0               25.714          270.
               SIBIQ 1.0.0 (demo)      25.717           50.53
               SIBIQ 1.0.0 (full)      25.717           39.65

amynocyclo-    MOPAC 6.0              -18.855           85.
pentane        SIBIQ 1.0.0 (demo)     -18.837           22.13
               SIBIQ 1.0.0 (full)     -18.837           17.47

 (*) Notes:
        - All benchmarks were made on i486DX-2/66, 256K cache, 8M
          RAM (512K used for disk caching)
        - Port of MOPAC 6.0 by Ivar Koppel and Peeter Burk to MS-DOS,
          compiled with f2c/gcc was used. Ivar Koppel could be reached
          as ivar@chem.ut.ee
        - Demo version of SIBIQ was compiled with Microsoft Fortran 5.1
        - Full version of SIBIQ was compiled with f2c/gcc


                          How to reach us 

   Please address your questions, comments (and, of course, registration
requests ;) to Serge Pachkovsky at the address below (e-mail is preferred). 
Other members of our team would be contacted by him if answering your 
query requires it. If you wish to order Regular version, please fill the
form included at the end of document to avoid unnecessary mailing activity.

   E-mail: ps@ocisgi7.unizh.ch

   Surface mail:
	Serge Pachkovsky,
	Roschibachstrasse 68
	CH-8037 Zuerich
	Switzerland

   With best regards,

        07.02.1994                      Andrew A. Bliznyuk
                                        Serge S. Pachkovsky
                                        Alexander A. Voityuk