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added info on version 8.2.0 and mention of XMCQDPT2, reference to benchmarks |
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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}}</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|bibcode=2011JChPh.134u4113G }}</ref>.
==See also==
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