What better way to ring in the new year than to read about electronic structure theory! Check out Yinan’s new paper in JCP on a novel multireference electronic structure approach for excited states: the CISNO-CASCI method. CISNO-CASCI is more computationally efficient than traditional state averaged (SA-) CASSCF, and unlike SA-CASSCF it provides size intensive vertical excitation energies, making it well suited for nanoscale systems composed of multiple excitable subsystems. Enjoy!
Configuration Interaction Singles Natural Orbital (CISNO) CASCI in JCP
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Levine Research Group at Stony Brook University 