CIS Derivative Couplings
between states 1 and 2
CIS Derivative Couplings
between states 1 and 2
Those are the derivative couplings. It’s a vector whose dimension is equal to the number of Cartesians and you’re seeing it here for the atom index (rows) and x,y,z for each atom as columns. In the 2nd instance the derivative coupling is multiplied by the energy gap.
For the molecule variation is along the z axis seeing the value of nac vector and if i take the mod of it I can get the actual value of coupling between the states ?
These are the derivative coupling vectors d^(x), as defined for example here:
Multiplying by the energy gap gives you what is normally called the nonadiabatic coupling h^(x).