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, FrankLanguage:
english
Journal:
The Journal of Physical Chemistry A
DOI:
10.1021/acs.jpca.7b10880
Date:
January, 2018
File:
PDF, 3.65 MB
english, 2018