Browsing Science (Faculty of) by Subject "Multireference Coupled-Cluster"
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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 ...