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

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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...

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Bibliographic Details
Main Authors:	Roper, Ian P.E., Besley, Nicholas A.
Format:	Article
Published:	American Institute of Physics 2016
Subjects:	TDDFT X-ray emission spectroscopy
Online Access:	https://eprints.nottingham.ac.uk/32079/

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