Q-Chem
| Developer(s) | Q-Chem Inc. |
|---|---|
| Operating system | Linux, FreeBSD, Unix and like operating systems, Microsoft Windows, Mac OS X |
| Type | Computational Chemistry |
| License | Commercial |
| Website | www |
Q-Chem is a general-purpose electronic structure package featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on regular lab workstations using density functional and wave-function based approaches. It offers an integrated graphical interface and input generator, large selection of functionals and correlation methods including methods for electronically excited states and open-shell systems. In addition to serving the computational chemistry community, Q-Chem also provides a versatile code development platform.
Q-Chem software is distributed by Q-Chem, Inc., located in Pleasanton, California, USA. It was founded in 1993 as a result of disagreements within the Gaussian company that led to the departure (and subsequent "banning") of John Pople and a number of his students and postdocs (see Gaussian License Controversy).
The first lines of the Q-Chem code were written by Peter Gill, at that time a postdoc of Pople, during a winter vacation (December 1992) in Australia. Gill was soon joined by Benny Johnson (a Pople graduate student) and Carlos Gonzalez (another Pople postdoc), but the latter left the company shortly thereafter. In mid-1993, Martin Head-Gordon, formerly a Pople student, but at that time on the Berkeley tenure track, joined the growing team of academic developers.
In preparation for the first commercial release, the company hired Eugene Fleischmann as marketing director and acquired its URL www.q-chem.com in January 1997. The first commercial product, Q-Chem 1.0, was released in March 1997. Advertising postcards celebrated the release with the proud headline that "Problems which were once impossible are now routine"; however, version 1.0 had many shortcomings, and a wit once remarked that the words "impossible" and "routine" should probably be interchanged! However, vigorous code development continued, and by the following year Q-Chem 1.1 was able to offer most of the basic quantum chemical functionality as well as a growing list of features (the continuous fast multipole method, J-matrix engine, COLD PRISM for integrals, and G96 density functional, for example) that were not available in any other package.
...
Wikipedia