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Derivative couplings and surface-hopping dynamics

posted Mar 8, 2017, 2:10 PM by Toru Shiozaki
Jae Woo has recently implemented the code for computing derivative couplings using XMS-CASPT2. He has also interfaced the program to surface-hopping dynamics packages (e.g., Newton-X) and to molecular mechanics packages (e.g., Gromacs). We will shortly report these features!