Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Daniel S. King; Matthew R. Hermes; Donald G Truhlar; Laura Gagliardi

doi:10.5281/zenodo.6644169

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Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Article 2022 en

Abstract

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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.

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