The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spectroscopy of transition metal complexes
The simulation of X-ray emission spectra of transition metal complexes with time- dependent density functional theory (TDDFT) is investigated. X-ray emission spectra can be computed within TDDFT in conjunction with the Tamm-Dancoff approximation by using a reference determinant with a vacancy in the...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Institute of Physics
2016
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| Online Access: | http://eprints.nottingham.ac.uk/32079/ http://eprints.nottingham.ac.uk/32079/ http://eprints.nottingham.ac.uk/32079/ http://eprints.nottingham.ac.uk/32079/1/jcp-xes-final.pdf |