In this talk, I will present the recent development of highly accurate electronic structure theory for few-body molecules. When predicting the global potential energy curves and highly-excited ro-vibrational levels of small molecules, the electronic structure has to be modeled by the so-called multireference electron correlation methods (such as multi-reference configuration interaction or MRCI). In the past few years, we have developed a relativistic extension of such methods based on the Dirac equation to accurately account for spin-orbit coupling. I will summarize the state of the art of such approaches, current challenges, on-going works, and the prospect.

Predictive electronic structure theory for small molecules

255th National Meeting (2018)

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