Supplementary Material

Name: Supplementary Material
Published: 2025-04-11T13:59:10+00:00
License: https://creativecommons.org/licenses/by/4.0/
Keywords: quantum chemistry, multi-reference perturbation theory

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posted on 2025-04-11, 13:59 authored by Yang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, Frank Neese

Detailed absolute ICE-SCF and FR-NEVPT2 energies of iron-porphyrin and polyacenes, and example input files to perform ICE-SCF and FR-NEVPT2 calculations

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