Molecular-orbital diagram: H₂ H + H, PySCF

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Quantitative MO diagram from three SCF calculations in one AO space (fragments with ghost basis on the removed atoms, counterpoise-consistent; molecule MOs projected exactly onto the fragment MOs, weighted by each fragment level's real-atom Mulliken population). 2 fragment level(s) dominated by the ghost basis (BSSE artifacts, real-atom population < 35%) are not drawn. MO line colors: bonding / nonbonding / antibonding, from the left–right overlap population 2 Re c_L†S c_R of each state (COOP-style; semicore orthogonality tails excluded; value in the level's tooltip). SCF engine: PySCF — if you use it in your research, please cite Q. Sun et al., J. Chem. Phys. 153, 024109 (2020); Q. Sun et al., WIREs Comput. Mol. Sci. 8, e1340 (2018); Q. Sun, J. Comput. Chem. 36, 1664 (2015). Generated by CrystOD (crystod-mol --diagram --pyscf).
If you use CrystOD in your research, please cite: H. Koiso and Y. Mochizuki et al., Phys. Rev. B 110, 064104 (2024).