Data for: On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
收藏NIAID Data Ecosystem2026-03-12 收录
下载链接：
https://zenodo.org/record/4121621
下载链接
链接失效反馈官方服务：
资源简介：
Data for publication: T. Begusic, J. Vanicek, On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy, J. Chem. Phys., 153, 184110 (2020).
Contains simulated linear and two-dimensional spectra of the S1 - S0 electronic transition of phenol, excited-state and ground-state ab initio trajectories at the PBE0/6-311G(d,p) level of theory, and other supporting data related to the abovementioned publication.
创建时间：
2021-01-26
