Documentation for module et_coupling_proj

calculates the electron transfer coupling elements by projection-operator approach Kondov et al. J.Phys.Chem.C 2007, 111, 11970-11981

source: et_coupling_proj.F
Loading...

public Subroutines/Functions:

calculates the electron transfer coupling elements by projection-operator approach Kondov et al. J.Phys.Chem.C 2007, 111, 11970-11981

SUBROUTINEcalc_et_coupling_proj(qs_env)

calculates the electron transfer coupling elements by projection-operator approach Kondov et al. J.Phys.Chem.C 2007, 111, 11970-11981

Arguments:
POINTER
:: qs_env QuickStep environment containing all system data