Actual CREST3.0.3 --exlig inputgeometry17atomsNiN4H12:4NH3ligand files thenreplacefirstligand withoneClatom14atomsNiN3H9Cl. Connectivity/coordinates only, no optimization/electronic energy/charge/spinstate/bindingclaim. New ligand firstatommustbe coordinationatom; index1is originalNi,oldligand0listsextracts. Complex geometries/denticitynotqualified. Per-user GNUFortran/MKLbuild. read.sh/plot.sh reuseoutputs;submit.sh geometriccommandsinCPUjob56corereservation.
