A Pair Natural Orbitals Restricted Open Shell Configuration...

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A Pair Natural Orbitals Restricted Open Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems

Maganas, Dimitrios, DeBeer, Serena, Neese, Frank
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Language:
english
Journal:
The Journal of Physical Chemistry A
DOI:
10.1021/acs.jpca.7b10880
Date:
January, 2018
File:
PDF, 3.65 MB
english, 2018
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