I am interested in a feature similar to “$scan $end” for a variable that is defined in either the z-matrix or rectangular coordinates block. Is there a way to use this feature in the current version of Q-Chem?
Although I am aware that I can run multiple inputs, but it is less convenient.
How is what you are requesting different from JOBTYPE = SCAN? If you had, e.g.,
tors 1 2 3 4 -180 180 15
that’s a torsional coordinate that might appear in a Z-matrix. Is it that you don’t want the rest of the system to be relaxed at each point? If so, your best bet is to write a script that generates a sequence of input files in Z-matrix coordinates.
That is a great feature of Q-Chem. However, I need to change the values of the stretching and bending coordinates at the moment. It would be more convenient if they were gathered in a table, but I can work with multiple inputs. Thanks