Summary
- Source: http://classic.chem.msu.su/gran/gamess/index.html
- License: Free but you must agree to the license terms: http://classic.chem.msu.su/gran/gamess/downloads.html
- Path: /software/firefly/8.2 (Maxwell only)
- Documentation: http://classic.chem.msu.su/gran/gamess/index.html
- Citation: You must use the following Firefly Reference in your publications: Alex A. Granovsky, Firefly version 8, www http://classic.chem.msu.su/gran/firefly/index.html. Check out http://classic.chem.msu.su/gran/gamess/index.html for further information.
Firefly (previously known as the PC GAMESS) is a freely available ab initio and DFT computational chemistry program developed to offer high performance on Intel-compatible x86, AMD64, and EM64T processors. Firefly has been constantly being developed to incorporate new functionality, improve performance, and extend existing features. For example, Firefly uses real time data compression/decompression, efficient modern algorithms of 2-e integral evaluation for direct calculation methods, very efficient MP2 energy and energy gradient modules, very fast RHF MP3/MP4 energy code, and state-of-the-art DFT, TDDFT, MCSCF, MRMP2, MCQDPT, and XMCQDPT implementation. Firefly runs parallel on SMP systems, clusters of computers, or both; with special attention paid to good scalability even on large clusters and many-core systems.
Using firefly
Note: currently only the statically linked mpich1-version of firefly is available. All firefly binaries are 32-bit binaries, which makes use of mvapich or mpich3 compiled versions currently a bit cumbersome...
To initialize the environment use the module command:
[max]% module load maxwell firefly [max]% xwhich firefly Provided by module(s) ... module load maxwell firefly; which firefly: /software/firefly/8.2/firefly Documentation: https://confluence.desy.de/display/IS/firefly
