\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O${}_3$: Construction of Four State Diabatic Hamiltonian

Avik Guchait, Gourhari Jana, Satyam Ravi +2

We compute highly accurate first principle based \textit{ab initio} adiabatic potential energy surfaces (PESs) using State-Averaged Multi-Configurational Self-Consistent Field (SA-…