Bao, Jie J.Truhlar, Donald G.Gagliardi, Laura2020-03-042020-01-082020-03-042020-01-07https://hdl.handle.net/11299/210242This is a detailed explanation of calculating natural transition orbitals in the RASSI module in OpenMolcas. The theory is explained and the keyword used in the code is presented.ennatural transition orbitalOpenMolcasNatural Transition Orbital Calculations in the RASSI module of OpenMolcasManual or Documentation