Published June 15, 2022
| Version 1
Journal article
Open
Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
Authors/Creators
- 1. University of Chicago
- 2. University of Minnesota
Description
All the data necessary to reproduce and explore the results exhibited in "Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection". This includes converged SA-CASSCF orbitals, eigenvectors, and metadata, as well as some example code on how to use our data with PySCF to reproduce our values.