This interface serves as a filter for geometries containing dummy atoms (element = "X"), passing a geometry with dummy atoms removed for the actual calculation. In the other direction, the dummy atoms are added back to the results, with zero gradient on them.
The interface implements a single unnamed method; 'method' keyword not necessary
This interface does not use any specific keywords
The following examples, along with all other files needed to run them, can be found in the directory cuby4/interfaces/dummy_filter/examples
#=============================================================================== # Dummy filter example 1 #=============================================================================== # Geometry optimization model geometry with dummy atoms job: optimize # The dummy atoms have to be named "X" geometry: | O 0.000000000 0.000000000 -0.000000000 H -0.991859594 -0.050734173 0.116792934 H 0.329900831 -0.845847733 -0.419174252 X 0.434954299 0.121552446 0.892210603 X 0.226998698 0.774964818 -0.589831435 # The filter is used as an interface interface: dummy_filter # And it passes the geometry without dummy atoms to the calculation defined # in a separate block: calculation: # PM6 in Mopac as an example interface: mopac method: PM6 charge: 0