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WebJan 10, 2024 · For this purpose, a specific keyword is used along with the command “Pop” explained as follows: "Pop" = "Reg" # displays HOMO-5 up to LUMO+5 orbital information "Pop" = "Full" # displays information of all orbitals "Pop" = "NBO" # for Natural Bond Order analysis "Pop" = "None" # no orbital information is displayed WebMay 4, 2024 · pop=(nbo6,savenbos) — default NBO7 analysis, save NBOs, sorted by energy, on the checkpoint file pop=(nbo6,savenlmos) — default NBO7 analysis, save NLMOs on … WebThese localized molecular orbitals (LMOs) correspond to chemically familiar concepts including the core orbitals on the heavy atoms, bond orbitals, and the lone pair orbitals. … open houses beverly hills