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)}}

{{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 known asnamed '''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 substantiallymostly rewritten (about 60-70% of the code), especially in platform-specific parts ([[memory allocation]], disk [[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. Since October 2008, the project is no longer associated with [[GAMESS (US)]] and the Firefly name wasrename createdoccurred. 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==

'''Firefly''', formerly known as 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 substantially rewritten (about 60-70% of the code), especially in platform-specific parts ([[memory allocation]], disk [[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. Since October 2008 the project is no longer associated with [[GAMESS (US)]] and the Firefly name was created. 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>

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 arewere 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" />

AOn July 25, 2012, a state of the art edition of Firefly, has been launched as Firefly v.version 8.0.0 RC, onwas July 25, 2012launched for public beta testing. A relative comparison has shown that it is muchfar faster and more reliable than itsthe previousprior edition, Firefly v. 7.1.G. Many changes have beenwere made to enhance its capabilities and it is expected that it will prove itself a real candidate in the world of Computational Chemistryabilities.

As of December 4, 2009, the support of any PC GAMESS versions earlier than the first PC GAMESS/Firefly version 7.1.C is being abandoned (and any and all licenses to use the code are revoked). Therefore, users of the outdated PC GAMESS binaries (version 7.1.B and all earlier releases) are required to discontinue their use of the PC GAMESS and upgrade to Firefly.<ref name="bare_url" />

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.

A state of the art edition of Firefly has been launched as Firefly v. 8.0.0 RC on July 25, 2012 for public beta testing. A relative comparison has shown that it is much faster and reliable than its previous edition Firefly v. 7.1.G. Many changes have been made to enhance its capabilities and it is expected that it will prove itself a real candidate in the world of Computational Chemistry.

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]]