title: Computation of vibrational energy levels and eigenstates of fluoroform using the multiconfiguration time-dependent Hartree method.
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.
authors.affiliation: CTMM, Institut Charles Gerhardt, UMR 5253, CC 1501, Universite Montpellier II, F-34095 Montpellier Cedex 05, France. joubert.doriol.loic@wanadoo.fr
authors.forename: Loïc Joubert
authors.initials: LJ
authors.lastname: Doriol
authors.forename: Fabien
authors.initials: F
authors.lastname: Gatti
authors.forename: Christophe
authors.initials: C
authors.lastname: Iung
authors.forename: Hans-Dieter
authors.initials: HD
authors.lastname: Meyer