calc=xtb solvent=chloroform crestnci dist(A=1.4, B=1.2)
refine> crest_search> dimer.xyz 0AB 3A 1B
    D 4 3 0 1 0.0
    D 4 3 0 2
    A 3 0 1 123.0       # comment!
    A 3 0 2             # comment!
