Browsing Artikler, rapporter og annet (kjemi) by Author "Cherry, Peter J."
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Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworks
Cherry, Peter J.; Komorovsky, Stanislav; Malkin, Vladimir G.; Malkina, Olga L. (Journal article; Tidsskriftartikkel; Peer reviewed, 2016-06-08)Approaches and programs for calculations of the EPR g-tensor in the framework of the two- and four-component methods are still very rare. There are three main reasons for this: the wider community's unawareness of the importance of second- and higher order spin–orbit effects on the g-tensor, the methodological problems associated with performing such calculations and the lack of understanding of ... -
Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems
Komorovsky, Stanislav; Cherry, Peter J.; Repisky, Michal (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-11-14)We present a formulation of relativistic linear response time-dependent density functional theory for the calculation of electronic excitation energies in the framework of the four-component Dirac-Coulomb Hamiltonian. This approach is based on the noncollinear <i>ansatz</i> originally developed by Scalmani and Frisch [J. Chem. Theory Comput. 8, 2193 (2012)] and improves upon the past treatment of ...