Published February 8, 2024
| Version v1
Dataset
Open
Assessing the accuracy of excited-state geometries through optimal tuning of TD-DFT with GW
Authors/Creators
-
1.
Nantes Université
-
2.
CEA Grenoble
-
3.
Institut Néel
-
4.
Institut Universitaire de France
Description
This data set is a part of Supporting Info for our work entitled “Assessing the accuracy of excited-state geometries through optimal tuning of TD-DFT with GW” which is to be submitted to the Journal of Chemical Physics. In this data set, we provide the XYZ coordinates for the compounds studied in this work.
Notes
This work received financial assistance within the framework of the EUR LUMOMAT project and the Investissements d’Avenir program ANR-18-EURE-0012. We acknowledge the CCIPL (GLiCID) computational center installed in Nantes and the national HPC facilities under contract GENCI-TGCC A0110910016 for the generous allocation of the computational resources.
Files
xyz_files.zip
Files
(205.9 kB)
| Name | Size | Download all |
|---|---|---|
|
md5:f6071d9dc3a017b8326181555f90e63a
|
205.9 kB | Preview Download |