Firefly (computer program)


Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS sources. However, it has been mostly rewritten, especially in platform-specific parts, mathematic functions, and quantum chemistry methods. Thus, it is significantly faster than the original GAMESS. The main maintainer of the program was Alex Granovsky. Since October 2008, the project is no longer associated with GAMESS and the Firefly rename occurred. Until October 17, 2009, both names could be used, but thereafter, the package should be referred to as Firefly exclusively.

History

On December 4, 2009, the support of any PC GAMESS versions earlier than the first PC GAMESS Firefly version 7.1.C was abandoned, and any and all licenses to use the code were revoked. Thus, users of the outdated PC GAMESS binaries were required to discontinue using the PC GAMESS and upgrade to Firefly.
On July 25, 2012, a state of the art edition of Firefly, version 8.0.0 RC, was launched for public beta testing. A relative comparison has shown that it is far faster and more reliable than the prior edition, Firefly 7.1.G. Many changes were made to enhance its abilities.
In the Quantum Chemistry Speed Test, Firefly's DFT code came second, beating other free DFT codes by a large margin.
Firefly's unique capabilities include XMCQDPT2, a reformulation of Nakano's multi-state multi-configuration quasi-degenerate perturbation theory correcting for some of its deficiencies.