Quantum chemical calculations of X-ray emission spectroscopy
The calculation of X-ray emission spectroscopy with equation of motion coupled cluster theory (EOM-CCSD), time dependent density functional theory (TDDFT) and resolution of the identity single excitation configuration interaction with second order perturbation theory (RI-CIS(D)) is studied. These m...
| Main Authors: | , |
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| Format: | Article |
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American Chemical Society
2014
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| Online Access: | https://eprints.nottingham.ac.uk/29878/ |