/usr/share/psi4/samples/cc13c/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 | #! Tests RHF CCSD(T)gradients
molecule water{
H -0.000000000000 1.344767972762 0.924701422022
O 0.000000000000 0.000000000000 -0.116529192243
H -0.000000000000 -1.344767972762 0.924701422022
units bohr
}
set {
reference rhf
basis cc-pVDZ
r_convergence 14
e_convergence 14
d_convergence 14
}
analytic, wfn = gradient('ccsd(t)', return_wfn=True)
ref_vals = [
[ 0.0000000000, -0.0655653749, -0.0499834310], #
[ 0.0000000000, 0.0000000000, 0.0999668620], # CFOUR RESULTS
[ 0.0000000000, 0.0655653749, -0.0499834310] #
]
CFOUR_GRAD = psi4.Matrix(3, 3)
CFOUR_GRAD.set(ref_vals)
molecule N2{
N 0 0 1.05723396
N 0 0 -1.05723396
units bohr
}
set {
reference rhf
basis cc-pVDZ
e_convergence 14
r_convergence 14
d_convergence 14
}
analytic, wfn = gradient('ccsd(t)', return_wfn=True)
ref_vals = [
]
CFOUR_GRAD = psi4.Matrix(2, 3)
CFOUR_GRAD.set(ref_vals)
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