Browsing University of Waterloo by Author "Steffen, Johnathan"
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Multireference equation of motion coupled cluster benchmark study of magnetic model systems
Wu, Siyuan; Steffen, Johnathan; Hu, Piaoyu; Nooijen, Marcel (Elsevier, 2018-04-15)The multireference equation of motion coupled cluster (MREOM-CC) approach including spin-orbit coupling is applied to magnetic model systems FArO, FArOF and FArFOH, and compared to benchmark multireference Configuration ... -
Towards a new implementation of ‘MREOM-CC’, with application to MO+ dimers (M = V, Cr, Mn, Fe, Co, Ni)
Steffen, Johnathan (University of Waterloo, 2018-01-24)Multi Reference Equation of Motion Coupled Cluster (MREOM-CC) is an electronic structure method that allows the calculation of many electronic states simultaneously. A sequence of transformations are ...