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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 | #! SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry,
#! then in Cs symmetry from a starting point with a non-linear central bond angle.
nucenergy = 59.2532646680161 #TEST
refenergy = -115.8302823663 #TEST
# starting point is D2d/c2v
molecule allene {
H 0.0 -0.92 -1.8
H 0.0 0.92 -1.8
C 0.0 0.00 -1.3
C 0.0 0.00 0.0
C 0.0 0.00 1.3
H 0.92 0.00 1.8
H -0.92 0.00 1.8
}
set {
basis DZ
e_convergence 10
d_convergence 10
scf_type pk
}
thisenergy = optimize('scf')
compare_values(nucenergy, allene.nuclear_repulsion_energy(), 2, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 6, "Reference energy") #TEST
# central C-C-C bond angle starts around 170 degrees to test the dynamic addition
# of new linear bending coordinates, and the redefinition of dihedrals.
molecule allene {
H 0.0 -0.92 -1.8
H 0.0 0.92 -1.8
C 0.0 0.00 -1.3
C 0.0 0.10 0.0
C 0.0 0.00 1.3
H 0.92 0.00 1.8
H -0.92 0.00 1.8
}
thisenergy = optimize('scf')
compare_values(nucenergy, allene.nuclear_repulsion_energy(), 2, "Nuclear repulsion energy") #TEST
compare_values(refenergy, thisenergy, 6, "Reference energy") #TEST
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