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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 | #! UHF-CCSD(T)/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 uhf
basis cc-pvdz
dertype first
# 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(T)')
refnuc = 6.06482004489131 #TEST
refscf = -38.92655208442658 #TEST
refccsd_t = -0.11716018769631 #TEST
reftotal = -39.04371227103925 #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(refccsd_t, get_variable("CCSD(T) correlation energy"), 6, "CCSD(T) contribution") #TEST
compare_values(reftotal, get_variable("Current energy"), 6, "Total energy") #TEST
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