Firefly (computer program): Difference between revisions

Revision as of 11:23, 5 November 2020

Revision as of 11:38, 1 April 2021

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| genre = [[Computational chemistry]]

| license = [[Proprietary software|Proprietary]] [[freeware]]<ref>[http://classic.chem.msu.su/gran/gamess/downloads.html Firefly license]</ref>

| website = {{URL|http://classic.chem.msu.su/gran/gamess/index.html}}

}}

'''Firefly''', formerly named PC GAMESS, is an [[ab initio quantum chemistry methods|ab initio]] [[computational chemistry]] program for [[Intel]]-compatible [[x86]], [[x86-64]] [[Microprocessor|processor]]s based on [[GAMESS (US)]] sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-specific parts ([[memory allocation]], disk [[input/output]], [[computer network|network]]), [[mathematic]] functions (e.g., [[Matrix (mathematics)|matrix]] operations), and [[quantum chemistry]] methods (such as [[Hartree–Fock method]], [[Møller–Plesset perturbation theory]], and [[density functional theory]]). 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 (US)]] 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.<ref name="bare_url">[http://classic.chem.msu.su/gran/gamess/ Firefly Home Page]</ref>

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In the Quantum Chemistry Speed Test,<ref>{{cite web |title=baoilleach/qmspeedtest |url=https://github.com/baoilleach/qmspeedtest |website=GitHub |date=13 September 2018 |language=en}}</ref><ref>{{cite web |url=https://github.com/PedroJSilva/qmspeedtest|title=PedroJSilva/qmspeedtest|website=GitHub |date=December 2017|language=en}}</ref> Firefly's DFT code came second (losing only to commercial QChem), 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 (MCQDPT) correcting for some of its deficiencies.<ref>{{cite journal |last1=Granovsky |first1=Alexander A. |title=Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory |journal=The Journal of Chemical Physics |date=7 June 2011 |volume=134 |issue=21 |pages=214113 |doi=10.1063/1.3596699|pmid=21663350 |bibcode=2011JChPh.134u4113G }}</ref>

At the end of 2019, Firefly's main developer A. A. Granovsky unexpectedly passed away but the project continues.<ref>[http://classic.chem.msu.su/gran/gamess/index.htm Firefly Official Website]</ref>

==See also==

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==External links==

* {{Official website|http://classic.chem.msu.su/gran/gamess/index.html}}

* [https://web.archive.org/web/20131228192223/http://redandr.ca/bench/ PC GAMESS SCF Benchmark]