# Refinement route settings; declare method=refinement in #parmfit(...) and reference this file via input=
# Only non-default entries are listed; the generated parmfitrun.in shows every resolved value.

mol2=choi001_gaff2.mol2

# Runtime charge derivation: Gaussian ESP + AmberTools two-stage RESP
# (def2SVP instead of the classic HF/6-31G(d): iodine has no 6-31G basis;
#  the def2 family carries iodine with its ECP)
chg_fit=resp
chg_level=HF/def2SVP

# QM reference, qm_mode 2: MLIP pre-optimization, QM constrained opt per frame
iqm=true
qm_mode=2
opt_level=B3LYP/def2SVP