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Re^2: One more little feature request

Pedro Silva
pedros@ufp.edu.pt


On Sat Jul 2 '11 3:36pm, Slawomir Janicki wrote
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>When I try to use orbitals from SCF calculations it is hard to pick the orbitals for MCSCF because of contributions from other orbitals.


A very easy way to get orbitals without "contamination" from other orbitals is to perform a Pipek-Mezey localization protocol ny including

$contrl local=pop $end

As to reordering, I do not find it problematic at all whenever using the localized orbitals. Even if we have a very large system, we can simply reorder them one by one. E.g., if you want to change the position of orbitals 26 and 855, we just do:

iorder(26)=855
iorder(855)=26



Pedro S.



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