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Assessment of approximate coupled-cluster and algebraic-diagrammatic-construction methods for ground- and excited-state reaction paths and the conical-intersection seam of a retinal-chromophore model

As a minimal model of the chromophore of rhodopsin proteins, the penta-2,4-dieniminium cation (PSB3) poses a challenging test system for the assessment of electronic-structure methods for the exploration of ground- and excited-state potential-energy surfaces, the topography of conical intersections,...

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Hauptverfasser: Tuna, Deniz (VerfasserIn) , Lefrancois, Daniel (VerfasserIn) , Dreuw, Andreas (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: October 22, 2015
In: Journal of chemical theory and computation
Year: 2015, Jahrgang: 11, Heft: 12, Pages: 5758-5781
ISSN:1549-9626
DOI:10.1021/acs.jctc.5b00022
Online-Zugang:Verlag, Volltext: http://dx.doi.org/10.1021/acs.jctc.5b00022
Volltext
Verfasserangaben:Deniz Tuna, Daniel Lefrancois, Łukasz Wolański, Samer Gozem, Igor Schapiro, Tadeusz Andruniów, Andreas Dreuw, and Massimo Olivucci
Beschreibung
Zusammenfassung:As a minimal model of the chromophore of rhodopsin proteins, the penta-2,4-dieniminium cation (PSB3) poses a challenging test system for the assessment of electronic-structure methods for the exploration of ground- and excited-state potential-energy surfaces, the topography of conical intersections, and the dimensionality (topology) of the branching space. Herein, we report on the performance of the approximate linear-response coupled-cluster method of second order (CC2) and the algebraic-diagrammatic-construction scheme of the polarization propagator of second and third orders (ADC(2) and ADC(3)). For the ADC(2) method, we considered both the strict and extended variants (ADC(2)-s and ADC(2)-x). For both CC2 and ADC methods, we also tested the spin-component-scaled (SCS) and spin-opposite-scaled (SOS) variants. We have explored several ground- and excited-state reaction paths, a circular path centered around the S1/S0 surface crossing, and a 2D scan of the potential-energy surfaces along the branching space.
Beschreibung:Gesehen am 13.12.2017
Beschreibung:Online Resource
ISSN:1549-9626
DOI:10.1021/acs.jctc.5b00022

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