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Date: Wed, 28 Jun 2006 07:00:00 +0200
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Forum: ADF and ADF-GUI discussions

Topic: TD-DFT for Open Shell

Link	Post Time	Author	Message Excerpt
214	27 Jun 2006, 12:06 PM CEST	Erik van Lenthe	TDDFT for open shell system was implemented in ADF2005.01 for excitation energies, see the ADFUsersGuide http://www.scm.com/Doc/Doc2005.01/ADF/ADFUsersGuide/page103.html and the examples: $ADFHOME/examples/adf/e_CN_unr_exci http://www.scm.com/Doc/Doc2005.01/ADF/Examples/page37.html or for spin-flip excitations $ADFHOME/examples/adf/e_SiH2_spinflip http://www.scm.com/Doc/Doc2005.01/ADF/Examples/page38.html

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Received on 2006-06-28 07:00:01