/usr/share/psi4/samples/opt-irc-1/input.dat is in psi4-data 1:1.1-5.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 | #! Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.
# Print
# the path to a trajectory file for visualization
# in Jmol.
# grep '@IRC' on the output to see a nice printout
# of the progress of your IRC computation.
molecule h2o2 {
H 0.0000000000 0.9803530335 -0.8498671785
O 0.0000000000 0.6988545188 0.0536419016
O 0.0000000000 -0.6988545188 0.0536419016
H 0.0000000000 -0.9803530335 -0.8498671785
}
# g_convergence needs to be tight for IRCs:
set g_convergence gau_verytight
set {
basis dzp
opt_type irc
geom_maxiter 50
irc_direction backward
}
frequencies('scf', dertype=1)
# Lower point group from C2v to C2
h2o2.reset_point_group('c2')
energy = optimize('scf')
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