Browsing University of Waterloo by Subject "Excited States"
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Development of an Automatic Code Generator and Implementation of Multireference Equation of Motion Coupled-Cluster Theory in the ORCA Program Package
(University of Waterloo, 2015-10-01)Over the past 50 years, single-reference coupled-cluster theory has emerged as a cornerstone of quantum chemistry. While it is an accurate methodology for the calculation of the properties of the electronic states of many ... -
Towards a new implementation of ‘MREOM-CC’, with application to MO+ dimers (M = V, Cr, Mn, Fe, Co, Ni)
(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 ...