Check out our recent paper with Ed Hohenstein reporting analytic gradients for the CISNO-CASCI method. CISNO is an efficient, well-behaved, and size-intensive alternative to SA-CASSCF for modeling nonadiabatic dynamics near conical intersections.
Check out our recent paper with Ed Hohenstein reporting analytic gradients for the CISNO-CASCI method. CISNO is an efficient, well-behaved, and size-intensive alternative to SA-CASSCF for modeling nonadiabatic dynamics near conical intersections.