I would like to avoid the generation of internal coordinates in the optimization (optking) program, as I already have the defined connectivity information of all my molecules. So first question is of course why psi4 disregards this information even if the molecules is input as a zmat?
Next off I have tried to generate the intco.dat file (success), and have that file in the same directory where the input file is. But no matter what I call that intco file (intco.dat, xxx.xxx.xxx.intco) I always see a:
Internal coordinates to be generated automatically.
Detected frag 1 with atoms: 1 2 3 4 5 6 7 8
before the first optimization step…
How should I provide my own intco file for my optimization job, or even better force optking to use the provided zmat for internal coordinates??