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Re^4: One more little feature request

Alex Granovsky
gran@classic.chem.msu.su


Dear Vladimir,

Thanks for your suggestion.
Actually, we have recently thought on addition of a very similar feature.

Regards,
Alex Granovsky

On Sun Jul 3 '11 3:39pm, Vladimir A. Mironov wrote
--------------------------------------------------
>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
>------------------------------------------
>>On Sat Jul 2 '11 3:36pm, Slawomir Janicki wrote
>>-----------------------------------------------
>>
>>
>>>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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