Breaking a bottleneck Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost

Breaking a bottleneck : Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 37(2016), 2 vom: 15. Jan., Seite 286-95
1. Verfasser: Sengupta, Arkajyoti (VerfasserIn)
Weitere Verfasser: Ramabhadran, Raghunath O, Raghavachari, Krishnan
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2016
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, U.S. Gov't, Non-P.H.S. CCSD(T) connectivity-based hierarchy coupled cluster theory extrapolation fragmentation-based method radical Free Radicals
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