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[ Last edited by spkeey on 2008-10-14 at 21:40 ]
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SaveNBOs
Save natural bond orbitals in the checkpoint file (for later visualization).

SaveNLMOs
Save natural localized molecular orbitals in the checkpoint file (for later visualization).

SaveMixed
Save the NBOs for the occupied orbitals and the NLMOs for the unoccupied orbitals in the checkpoint file (for later visualization).

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Sorting of NBOs:                           2    3    4    7    1    8    9    6    5   10
Reordering of NBOs for storage:     2    3    4    7    1    8    9    6    5   10
Labels of output orbitals:  CR  CR  LP  LP  BD  LP  LP  LP  LP  BD*

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Sorting of NBOs:                           4    5    1    6    7    3    2   10    9    8
Reordering of NBOs for storage:     4    5    1    6    7    3    2   10    9    8
Labels of output orbitals:  CR  CR  BD  LP  LP  BD  BD  BD* BD* BD*
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