Required historically, but ignored by qts=True instanton setup
ts_dummy = Fragment(coords=“file1.xyz”)
rs_dummy = Fragment(coords=“file2.xyz”)
theory = BKMP3(frag=ts_dummy) #note I am using my own potential file
inst = Opt(
theory=theory,
# dummy fragments, required but ignored in QTS instanton mode
frag=ts_dummy,
frag2=rs_dummy,
# instanton activation
qts=True,
qtsrate=True,
# recommended optimiser
algorithm="nr",
# number of instanton images
nimages=64,
# spread images along unstable TS mode
distort=0.1,
# instanton temperature
temperature=250.0,
# convergence / safety
tolerance=1.0e-7,
maxcycle=100,
)
inst.run()