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