| 5:44:27 AM PDT - Wed, Apr 4th 2012 |
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Dear Community,
i'd like to calculate approximate xray-pre-edge absorption. I would like to freeze some of the orbitals, so that only core orbitals of interest are allowed to be excited to the manifold of virtuals. With FREEZE i cannot freeze the upper occupuied orbitals., however.
is there a possibility to do this, other than described in the documentation in the FREEZE Section of TDDFT ?
Is there an explicit Core-Excited-State Module ... the list of new features statet so ..
Thank you very much in advance for your answer.
Best regards
Alexander Kulesza
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