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Updated: Jun 27, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent
Loïc Joubert Doriol1, Fabien Gatti, Christophe Iung
1CTMM, Institut Charles Gerhardt, UMR 5253, CC 1501, Universite Montpellier II, F-34095 Montpellier Cedex 05, France. joubert.doriol.loic@wanadoo.fr
Abstract:
A theoretical study of the vibrational spectrum of the CHF(3) molecule is carried out with the aid of the multiconfiguration time-dependent Hartree (MCTDH) algorithm. In order to obtain the eigenvalues and the eigenstates, recent developments in the MCTDH improved relaxation method in a block form are exploited. Around 80 eigenvalues are reported, which are converged with a very high accuracy. The results obtained with our study are compared with those of a previous work using the wave operator sorting algorithm approach. The present investigation exemplifies the robustness and the accuracy of the improved relaxation method.
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