Browsing by Subject "natural transition orbital"
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Item Natural Transition Orbital Calculations in the RASSI module of OpenMolcas(2020-01-07) Bao, Jie J.; Truhlar, Donald G.; Gagliardi, LauraThis 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.