title: A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule.
abstract: In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π(*), π-π(*), and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.
authors.forename: Franco
authors.initials: F
authors.lastname: Egidi
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.
authors.forename: Mireia
authors.initials: M
authors.lastname: Segado
authors.affiliation: Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway.
authors.forename: Henrik
authors.initials: H
authors.lastname: Koch
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via G. Moruzzi, 3 I-56124 Pisa, Italy.
authors.forename: Chiara
authors.initials: C
authors.lastname: Cappelli
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
mesh_terms: D004583:Electrons; D005731:Ganglionic Stimulants / Q000737:chemistry*; D005740:Gases / Q000737:chemistry; D008958:Models, Molecular; D009538:Nicotine / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D005731:Ganglionic Stimulants; D005740:Gases; D009538:Nicotine