Firefly (computer program): Difference between revisions

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{{short description|Chemistry program for Intel-compatible x86, x86-64 processors}}

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{{about|computer software for [[computational chemistry]]||Firefly (disambiguation)}}

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{{Infobox software

| name = Firefly

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| size =

| language = English

| status = Active

| genre = [[Computational chemistry]]

| license = [[Proprietary software|Proprietary]] [[freeware]]<ref>[{{Cite web|url=http://classic.chem.msu.su/gran/gamess/downloads.html |title=Firefly license]downloads area terms of use|website=classic.chem.msu.su}}</ref>

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

}}

'''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 iswas 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">[{{Cite web|url=http://classic.chem.msu.su/gran/gamess/ |title=Firefly Home Page]|website=classic.chem.msu.su}}</ref>

==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 Thus, users of the outdated PC GAMESS binaries (version 7.1.B and all earlier releases) were required to discontinue using the PC GAMESS and upgrade to Firefly.<ref name="bare_url" />

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 ,<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 died but the project continues.<ref name="bare_url"/>

==See also==

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==External links==

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

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

{{science-Chemistry software-stub}}

[[Category:Computational chemistry software]]