From NWChem
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Just Got Here
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| 9:19:07 AM PDT - Tue, Aug 30th 2011 |
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Hi everybody!
I am performing DFT calculations on big molecules at Juelich Supercomputing Center and I need, once I have obtained the eigenvectors, to localize only some of them by means of Foster-Boys algorithm. Is there the possibility of choosing which orbital to localize and to have the rotation matrix printed?
Thank you very much
Alessandro Chiesa
Forschungszentrum Juelich
IAS - Institute for advanced simulations
Univeristà degli Studi di Parma
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