FCclasses3: Vibrationally-resolved spectra simulated at the edge of the harmonic approximation.

ABSTRACT: We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and nonradiative rates, based on the harmonic approximation. Key new features are: implementation of the full family of vertical and adiabatic harmonic models, vibrational analysis in curvilinear coordinates, extension to several electronic spectroscopies and implementation of time-dependent approaches. The use of curvilinear valence internal coordinates allows the adoption of quadratic model potential energy surfaces (PES) of the initial and final states expanded at arbitrary configurations. Moreover, the implementation of suitable projectors provides a robust framework for defining reduced-dimensionality models by sorting flexible coordinates out of the harmonic subset, so that they can then be treate

SUBMITTER: Cerezo J 

PROVIDER: S-EPMC10100349 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature