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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 | #! ROHF-CCSD/cc-pVDZ $^{3}B@@1$ CH2 geometry optimization via analytic gradients
molecule ch2 {
0 3
C
H 1 1.1
H 1 1.1 2 109.0
}
set {
reference rohf
basis cc-pvdz
# The next 3 options control the geometry optimization tolerances
max_disp_g_convergence 1e-6
max_force_g_convergence 1.0e-6
max_energy_g_convergence 7
e_convergence 10
r_convergence 10
}
optimize('CCSD')
refnuc = 6.069997688500573 #TEST
refscf = -38.921394733562281 #TEST
refcor = -0.120484098351036 #TEST
reftot = -39.041878831913316 #TEST
compare_values(refnuc, ch2.nuclear_repulsion_energy(), 5, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 6, "SCF energy") #TEST
compare_values(refcor, get_variable("CCSD correlation energy"), 6, "CCSD contribution") #TEST
compare_values(reftot, get_variable("Current energy"), 6, "Total energy") #TEST
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