Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection
Daniel S.H. King, Matthew R. Hermes, Donald G. Truhlar, Laura Gagliardi · Zenodo (CERN European Organization for Nuclear Research) · 2022
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.