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

Manganas, Dimitrios; DeBeer, Serena; Neese, Frank

doi:10.1021/acs.jpca.7b10880

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

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Manganas, Dimitrios
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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DeBeer, Serena
Research Department DeBeer, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Neese, Frank
Research Department Neese, Max Planck Institute for Chemical Energy Conversion, Max Planck Society;

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Manganas, D., DeBeer, S., & Neese, F. (2018). Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems. The Journal of Physical Chemistry, 122(5), 1215-1227. doi:10.1021/acs.jpca.7b10880.

Cite as: https://hdl.handle.net/21.11116/0000-0005-96BC-E

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