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By a newly developed algorithm to compute global nonadiabatic switching probability only using electronic adiabatic potential energy surfaces and its gradients, we could able to perform on-the-fly trajectory surface hopping molecular dynamics at the SA-CASSCF(14, 8)/6-31G* quantum level to investigate the photo-induced 1,3-cyclohexadiene ring opening reaction from 1,3-cyclohexadiene (CHD) to 1,3,5-hexatriene...
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