/usr/share/psi4/samples/opt-irc-2/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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 | #! Compute the IRC for HCN <-> NCH interconversion 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.
# 1. compute Hessian
molecule hcn {
H -0.5958806528 0.9889214459 0.0000000000
C -0.5958806528 -0.1660941336 0.0000000000
N 0.5535292657 0.0711607905 0.0000000000
}
set basis dzp
set hessian_write true # write the hessian to a file for later use
hessian('scf', dertype=1)
#####################################################
#### could split into separate input files here #####
#####################################################
# 2. read in Hessian and compute IRC
molecule hcn {
H -0.5958806528 0.9889214459 0.0000000000
C -0.5958806528 -0.1660941336 0.0000000000
N 0.5535292657 0.0711607905 0.0000000000
}
# g_convergence needs to be tight for IRCs:
set g_convergence gau_verytight
set {
basis dzp
opt_type irc
geom_maxiter 150
irc_direction backward
cart_hess_read true # read hessian back in from output.hcn.hess
}
energy = optimize('scf')
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