Firefly (computer program): Difference between revisions

Revision as of 05:43, 29 April 2012

Revision as of 23:36, 29 April 2012

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{{merge to|GAMESS (US)|date=April 2012}}

'''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>

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. Therefore, users of the outdated PC GAMESS binaries (version 7.1.B and all earlier releases) are required to discontinue their use of the PC GAMESS and upgrade to Firefly.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" />

The [http://classic.chem.msu.su/gran/gamess/ Firefly website] now includes the following notice for users of pre-Firefly versions of PC GAMESS:

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. Therefore, users of the outdated PC GAMESS binaries (version 7.1.B and all earlier releases) are required to discontinue their use of the PC GAMESS and upgrade to Firefly.

==See also==

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==External links==

* [http://www.kressworks.com/Research/Quantum_Chemistry/pcgamess%20vs%20g98w.htm PC-GAMESS vs G98W MP4SDTQ Performance Comparison]

* [http://www.meteo.mcgill.ca/andrew/bench/ PC GAMESS SCF Benchmark]

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