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Alex Granovsky has sadly passed away since late 2019, so I changed the present tense to past in the sentence that referred to him as the maintainer. Tags: Mobile edit Mobile app edit Android app edit |
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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 |language=en}}</ref><ref>{{cite web |url=https://github.com/PedroJSilva/qmspeedtest|title=PedroJSilva/qmspeedtest|website=GitHub |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>.
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