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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 | from __future__ import print_function
#! SCF cc-pVDZ geometry optimzation, with Z-matrix input
nucenergy = 9.3007 #TEST
# This value is from a tightly converged QChem run
refenergy = -76.027053513 #TEST
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
}
set {
diis false
basis cc-pvdz
e_convergence 10
d_convergence 10
g_convergence gau_tight
scf_type pk
}
thisenergy = optimize('scf')
print(h2o.nuclear_repulsion_energy())
print(thisenergy)
compare_values(nucenergy, h2o.nuclear_repulsion_energy(), 4, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 9, "Reference energy") #TEST
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