Firefly (computer program): Difference between revisions

Revision as of 19:06, 21 August 2022

Latest revision as of 19:45, 4 February 2025

(3 intermediate revisions by one other user not shown)

Line 21:

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

==History==

Line 34:

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>[http://classic.chem.msu.su/gran/gamess/index.htm Firefly Official Website]<name="bare_url"/ref>

==See also==

Line 45:

==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]

Line 51:

[[Category:Computational chemistry software]]

{{science-software-stub}}