Quantum Chemistry
Chemsoft's GUIs for Quantum Chemistry
| luceat | 05th February 2010 | compose and run a job with Firefly under Windows | Gameix | 18th February 2009 | compose and run a job with Gamess-US under Linux |
| Wingam | 20th March 2009 | compose and run a job with WinGamess/Gamess-Cygwin under Windows |
The scripts have a graphical user interface (GUI) for easy input, and offer graphical visualization of results either within the scripts or by (transparently) calling external programs which can be downloaded for free from the Internet.
Gamess-US can be requested from Mark Gordon's group at the Ames Laboratory hosted by Iowa State University. It is normally downloaded as source (for compilation see left) but can be obtained in several precompiled varieties.
PC Gamess/Firefly is derived from Gamess-US but is now independent. It is developed by Alex A. Granovsky, Lomonosov State University, Moscow. This modern program runs on Windows, Linux/Unix, supercomputers; refer to here for request.
PC Gamess/Firefly is derived from Gamess-US but is now independent. It is developed by Alex A. Granovsky, Lomonosov State University, Moscow. This modern program runs on Windows, Linux/Unix, supercomputers; refer to here for request.
Scripts for automatic Compilation:
| Gamess-US 27th November 2009, compile and run Gamess automatically on Linux and Cygwin |
| CPMD-3.13.2 26th January 2010, compile and run CPMD automatically on live Linux |
CPMD can be obtained from the CPMD consortium. After registration you may download cpmd-X.XX_X.tar.gz, the current release of the Car-Parrinello molecular dynamics source code.