Firefly (computer program): Difference between revisions

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

'''PC GAMESS/Firefly''' 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 mostly been rewritten (about 60-70% of the code), especially in platform-specific parts ([[memory allocation]], disk [[Output|input-output]], [[computer network|network]]), [[mathematic]] functions (e.g., [[matrix operation]]s), and [[quantum chemistry|quantum chemical]] methods (such as [[Hartree&ndash;Fock]], [[Møller&ndash;Plesset perturbation theory]], and [[density functional theory]]). Therefore, it is significantly faster than the original GAMESS. The main maintainer of the program is Alex Granovsky. From October 2008, the project is dissociated from GAMESS (US) and the Firefly name was added. Up to October 17, 2009, both names will be used but thereafter the package will be known solely as Firefly.<ref name="bare_url">[http://classic.chem.msu.su/gran/gamess/ PC GAMESS Home Page]</ref>

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

{{refimprove|date=May 2016}}

{{Infobox software

| name = Firefly

| logo =

| screenshot =

| caption =

| collapsible =

| author = Alex A. Granovsky. Anastasia V. Bochenkova, James W. Kress

| developer = [[Moscow State University]], Chemistry Department

| released = {{Start date and age|1997|03|18}}

| latest release version = 8.2.0

| latest release date = {{Start date and age|2016|09|19}}

| latest preview version =

| latest preview date =

| programming language = [[Fortran]], [[C (programming language)|C]]

| operating system = [[Microsoft Windows|Windows]], [[OS X]], [[Linux]]

| platform = [[x86]], [[x86-64]]

| size =

| language = English

| genre = [[Computational chemistry]]

| license = [[Proprietary software|Proprietary]] [[freeware]]<ref>{{Cite web|url=http://classic.chem.msu.su/gran/gamess/downloads.html|title=Firefly 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/Firefly''', 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 been rewritten (about 60-70% of the code), especially in platform-specific parts ([[memory allocation]], disk [[Output|input-/output]], [[computer network|network]]), [[mathematic]] functions (e.g., [[matrixMatrix operation(mathematics)|matrix]]s operations), and [[quantum chemistry|quantum chemical]] methods (such as [[Hartree&ndash;FockHartree–Fock method]], [[Møller&ndash;PlessetMøller–Plesset perturbation theory]], and [[density functional theory]]). ThereforeThus, it is significantly faster than the original GAMESS. The main maintainer of the program iswas Alex Granovsky. FromSince October 2008, the project is dissociatedno fromlonger associated with [[GAMESS (US)]] and the Firefly name wasrename addedoccurred. Up toUntil October 17, 2009, both names willcould be used, but thereafter, the package willshould be knownreferred solelyto as Firefly exclusively.<ref name="bare_url">[{{Cite web|url=http://classic.chem.msu.su/gran/gamess/ PC GAMESS|title=Firefly Home Page]|website=classic.chem.msu.su}}</ref>

==History==

As ofOn December 4, 2009, the support of any PC GAMESS versions earlier than the first PC GAMESS/ Firefly version 7.1.C is beingwas abandoned, and any and all licenses to use the code were revoked. ThereforeThus, users of the outdated PC GAMESS binaries (version 7.1.B and all earlier releases) arewere required to discontinue their use ofusing 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/}}

* [httphttps://wwwweb.meteoarchive.mcgillorg/web/20131228192223/http://redandr.ca/andrew/bench/ PC GAMESS SCF Benchmark]

* [http://www.biomolecular-modeling.com/Ascalaph/Ascalaph_Quantum.html Ascalaph Quantum] graphic interface for PC GAMESS

{{science-Chemistry software-stub}}

[[Category:Computational chemistry software]]

[[it:PC GAMESS]]

[[ru:Firefly (программа)]]