Quantum Chemistry
Chemsoft's GUIs for Quantum Chemistry
| luceat | 29th July 2010 | compose and run a job with Firefly under Windows | Gameix | 25th July 2010 | compose and run a job with Gamess-US under Linux |
| Wingam | 2nd July 2010 | compose and run a job with WinGamess/Gamess-Cygwin under Windows |
| FDAlin | 30th June 2010 | compute and visualize atomic orbitals to Z=120 |
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 30th June 2010 (new for version 25 MAR 2010 (R2)), compile automatically and run Gamess on Linux and Cygwin |
| CPMD-3.13.2 27th March 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.