Published February 20, 2021 | Version v1
Dataset Open

Data for: Finite-temperature, anharmonicity, and Duschinsky effects on the two-dimensional electronic spectra from ab initio thermo-field Gaussian wavepacket dynamics

  • 1. EPFL

Description

Data for publication: T. Begusic, J. Vanicek, Finite-temperature, anharmonicity, and Duschinsky effects on the two-dimensional electronic spectra from ab initio thermo-field Gaussian wavepacket dynamics, arXiv:2101.12251 (2021).

Contains simulated linear and two-dimensional spectra of the S1 - S0 electronic transition of azulene, excited-state ab initio trajectory at the ADC2/cc-pVDZ level of theory, and other supporting data related to the abovementioned publication.

Files

Azulene_2D.zip

Files (836.9 MB)

Name Size Download all
md5:28f7467c34adcbaae67e393138627807
836.9 MB Preview Download

Additional details

Related works

Is supplement to
Preprint: https://arxiv.org/abs/2101.12251 (URL)

Funding

Swiss National Science Foundation
NCCR MUST: Molecular Ultrafast Science and Technology (phase II) 51NF40-157956
European Commission
MOLEQULE - Unraveling molecular quantum dynamics with accelerated ab initio algorithms 683069