WebMO 22 - WWW Computational Chemistry Software (by J.R. Schmidt and William F. Polik). WebMO is a World Wide Web-based interface to popular computational chemistry packages. WebMO permits users to draw chemical structures in a 3-D editor, run various calculations, and view numerical and graphical results (energies, structures, partial charges, bond orders, vibrational modes and spectra, NMR shifts and spectra, etc.) all from within a web browser. The WebMO interface is simple enough for teaching computational chemistry at the undergraduate level, yet flexible enough for research. WebMO provides support for most popular computational chemistry programs (Gamess, Gaussian, MolPro, Mopac, NWChem, Orca, PQS, PSI, Q-Chem, TeraChem, Tinker, Quantum Expresso, and VASP). WebMO can be installed on Linux, Windows, or Mac computers. There is also a free app for iOS and Android phones/tablets. WebMO Basic is available for free from its homepage at www.webmo.net. The WebMO home page also has a working demo and many classroom-tested exercises for teaching computational chemistry.
Symmetrizer - Molecular Symmetrizing Software (by R. Jeffrey Largent, J.R. Schmidt, and William F. Polik). Symmetrizer is designed to suggest higher symmetry point groups for a nearly symmetric molecule. Its motivation was for examining the output of numerically optimized molecular geometries that may have met the geometry optimization convergence criteria but might not meet the point group detection symmetry criteria. Symmetrizer can then adjust the geometry of a slightly asymmetric input molecule geometry to produce a new output geometry that is indeed symmetric within the higher symmetry point group, thereby "symmetrizing" the molecule. Symmetrizer was developed and written in java, and the underlying algorithm is described in the article "Symmetrizer: Algorithmic determination of point groups in nearly symmetric molecules".
Discus 4.1 - WWW Discussion Board Software (by Kevin W. Paulisse and William F. Polik, deprecated in 2005). Discus is a moderated discussion board software package that was the leading web-based discussion board in the late 1990's and early 2000's. It is a collection of carefully integrated CGI scripts that are used to host a discussion board on the WWW. It has a simple, attractive, and intuitive user interface. Powerful administration capabilities are performed by moderators with a web browser. There were over 30,000 registered implementations of Discus for a wide variety of applications: classroom discussions, electronic conferences, discussion forums, etc. Discus was listed the most popular and top-rated CGI scripts of over 2,000 scripts at the CGI Resouce Index in 1999. Discus is written in Perl and runs on unix, Windows NT, and Windows 9X computers.
PCSCAN 3.6 - Instrument Scanning and Data Acquisition Software (by Rychard J. Bouwens and William F. Polik). This software package controls a scanning instrument, such as a laser or monochromator, and acquires data using popular analog-to-digital converter boards. It is written in Turbo Pascal 6.0 and treats the scanning instrument and data acquisition board as objects and their functionality as methods. This approach allows for easy replacement of one type of instrument with another within the program. These programs are used within the Polik research group for recording fluorescence excitation (FE) spectra with lasers and dispersed fluorescence (DF) spectra with monochromators. Supported hardware include:
Turbo Graphic Tools 5.00 - Turbo Pascal Graphics Library (by William F. Polik). Turbo Graphics Tools is a graphics library for Turbo Pascal programs. It overcomes the hardware differences of the CGA (640x200), EGA (640x350), VGA (640x480), Hercules (720x348) graphics adapters and Hewlett-Packard Graphics Language (HPGL) plotters (10000x7200). Turbo Graphic Tools is intended for programmers wishing to write transportable DOS graphics programs in Turbo Pascal 4.0 or higher. Features include:
| William F. Polik Department of Chemistry Hope College Holland, MI 49422-9000 | phone: (616) 395-7639 fax: (616) 395-7118 email: polik@hope.edu url: http://www.chem.hope.edu/~polik |