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17.3 Orbital localization

By default, the orbitals are localized using the method of Pipek and Mezey (PM). Alternatively, natural localized molecular orbitals (NLMOs) can be used [see Mol. Phys. 105, 2753 (2007)] by specifying the option LOC_METHOD=NLMO. Note that analytical energy gradients can be computed only with PM orbitals.



molpro@molpro.net 2017-12-12