Transform & Diagonalize (T&D) approaches to electronic structure with applications to molecular spectroscopy

Marcel Nooijen, Department of Chemistry, University of Waterloo
Event Date and Time: 
Fri, 2016-05-13 14:00 - 15:30
Hennings 318
Local Contact: 
John Sous
Intended Audience: 

One of the remaining open challenges for quantum chemistry concerns the routine calculation of molecular systems that require a multireference description, and the simulation of their spectroscopic properties. Notoriously are molecules containing one or more transition metal atoms. I will describe a recent coupled cluster approach that enables the calculation of a large number of electronic states

-100’s - based on a single state-averaged CASSCF, a single set of ‘cluster’ amplitudes that describe short-range correlation, and a compact CI diagonalization of a transformed Hamiltonian. The family of transform & diagonalize approaches have been implemented in both the ACESII and ORCA electronic structure packages using advanced automation techniques.

The recommended Multireference equation of motion coupled cluster approach (MREOM) is applicable to general open-shell systems and allows the consideration of effects due to spin-orbit coupling. The method can be seen as a generalization of similarity transformed equation of motion coupled cluster theory for single reference molecules, as will be briefly reviewed in the talk. 


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