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Does anyone know how to localize orbitals in pDynamo (CHARMM/ORCA interface). I am trying to identify the correct orbitals to swap for my high-spin iron(IV) system.

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I found the most consistent way to localize orbitals. Use the orca_loc extension. You must create and input file where define the localization method (PM, Boys, ...), and the orbitals you want to localize. To run it: orca_loc name.inp -i

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  • $\begingroup$ what is the keyword for localization in the input file? $\endgroup$
    – Cody Aldaz
    Commented May 15, 2020 at 21:32
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    $\begingroup$ %loc LocMet PM end PM is one of the localization methods. $\endgroup$ Commented May 16, 2020 at 23:07

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