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Re: One more little feature request

Slawomir Janicki
slawomir.janicki@comcast.net


On Fri Jul 1 '11 3:01pm, Vladimir A. Mironov wrote
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>Reordering orbitals during the preparation of MCSCF input is annoying, especially for large systems. I wonder about some built-in auto-reordering procedure, which would make it for me with the selected set of active space orbitals. I would very much appreciate if you implement it.
>Thank you very much in advance!

When I try to use orbitals from SCF calculations it is hard to pick the orbitals for MCSCF because of contributions from other orbitals. When I run NBO on the SCF results I get a set of orbitals that is easy to interpret chemically and very often it is already ordered for MCSCF. However, NBOs don't have the symmetry constrains of the molecule. When using symmetry higher than C1 is important the NBOs can be combined to give a symmetry adapted set. One of the authors of NBO, Eric Glendenning, has the software to do it.
Slawomir


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