Shudong Wang

Dear developers and users, Below is my mian input file, could anyone help me to check where it is not suitable？The system has 255 occupied orbitals, and I want simulate the reconbination time of it. Thanks！ Shudong *params["readcouplings"] = "batch" # How to read all input (Ham and Hprime) files. Possible values: # "batch", "online" Simulation type params["runtype"] = "namd" params["decoherence"] = 1 params["isfield"] = 0 Integrator parameters params["elecdt"] = 1.0 params["nucldt"] = 1.0 params["integrator"]...

Dear developers and users, I am a new user of Pyxaid. Recently I ran some examples...