Jianqin Qian

Dear all, I'm new to MESMER. I would like to calculate the intersystem crossing (ISC) rate by LandauZenerCrossing mehtod implemented in MESMER. I have calculated the geometries and frequencies of reactant, product, and MECP using CASPT2//CASSCF of OpenMolcas software. However, I'm not sure how to obtain the "GradientReducedMass" and "GradientDifferenceMagnitude" needed for ISC rate calculation. According to the MESMER manual, GradientReducedMass means the reduced mass for movement along the direction...