This simple interface allows arbitrary mixing of the results (energy and gradient) from two independent calculations.
The interface implements a single unnamed method; 'method' keyword not necessary
The following examples, along with all other files needed to run them, can be found in the directory cuby4/interfaces/mixer/examples
#=============================================================================== # Mixer example 1 #=============================================================================== # The mixer interface is used here to get the differnce between two different # semiempirical calculations of interaction energy in water dimer. job: interaction geometry: A24:water_dimer interface: mixer # Set the weights to get # E = E(A) - E(B) mixer_weight_a: 1.0 mixer_weight_b: -1.0 calculation_common: interface: mopac # Assuming mopac interface is configured charge: 0 calculation_a: # yields E(A) method: AM1 calculation_b: # yields E(B) method: PM3