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Re^3: One more little feature request

Vladimir A. Mironov
vladimir.a.mironov@gmail.com


Dear Pedro,

Thank you for your reply.
I also use this trick with multiple "IORDER(n)". However, I think that it would be handy to have an option to specify all active space orbitals in one small array :)

On Sat Jul 2 '11 5:31pm, Pedro Silva wrote
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>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.
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>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
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>Pedro S.
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