This readme file was generated on 2023-04-27 by Jiachen Li

Data from: Linear Scaling Calculations of Excitation Energies with Active-Space Particle-Particle Random Phase Approximation

Author list
Name: Jiachen Li
ORCID: 0000-0002-9863-1091
Institution: Duke University
Email: jiachen.li@duke.edu

Name: Jincheng Yu
ORCID: 0000-0001-8487-5565
Institution: Duke University
Email: jincheng.yu@duke.edu

Name: Zehua Chen
ORCID: 0000-0002-1839-5034
Institution: University of Wisconsin-Madison: Madison
Email: zchen444@wisc.edu

Name: Weitao Yang
ORCID: 0000-0001-5576-2828
Institution: Duke University
Email: weitao.yang@duke.edu


Includes the excitation energies of molecular systems obtained from the active-space ppRPA approach,
the core-level binding energies of the CORE65 set obtained from the active-space renormalized singles T-matrix approach.

All the calculations were performed with the QM4D quantum chemistry package.
https://qm4d.org/ 
QM4D version: 1dc78a5fe952ad0e4c769d243edca4819ee6eb81

These data consist of the following subfolders for the QM4D outputs:
* thiel_set: excitation energies of the Thiel's set
* stein_ct_set: excitation energies of the Stein's charge-transfer set
* rydberg_excitation: Rydberg excitation energies of atomic systems
* hydrocarbon_st_gap: singlet-triplet gaps of hydrocarbon diradicals
* double_excitation: double excitation energies of molecular systems
* diradical_st_gap: singlet-triplet gaps of diradicals
* core65_grstrs: core-level binding energies of the CORE65 set