Configuration Interaction Singles Natural Orbital (CISNO) CASCI in JCP

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!

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