/usr/share/psi4/samples/cc5a/test.in is in psi4-data 1:1.1-5.
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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 | #! RHF CCSD(T) STO-3G frozen-core energy of C4NH4 Anion
molecule C4NH4 {
-1 1
C 0.00000000 0.00000000 2.13868804
N 0.00000000 0.00000000 4.42197911
C 0.00000000 0.00000000 -0.46134192
C -1.47758582 0.00000000 -2.82593059
C 1.47758582 0.00000000 -2.82593059
H -2.41269553 -1.74021190 -3.52915989
H -2.41269553 1.74021190 -3.52915989
H 2.41269553 1.74021190 -3.52915989
H 2.41269553 -1.74021190 -3.52915989
units bohr
}
set {
docc [10, 1, 4, 3]
basis cc-pVDZ
freeze_core true
r_convergence 10
e_convergence 10
d_convergence 10
}
energy('ccsd(t)')
refnuc = 135.092128488419604 #TEST
refscf = -208.153697555165110 #TEST
refccsd = -0.731388084971396 #TEST
ref_t = -0.030675386522182 #TEST
reftotal = -208.915761026658572 #TEST
compare_values(refnuc, C4NH4.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 9, "SCF energy") #TEST
compare_values(refccsd, get_variable("CCSD correlation energy"), 9, "CCSD contribution") #TEST
compare_values(ref_t, get_variable("(T) correction energy"), 9, "(T) contribution") #TEST
compare_values(reftotal, get_variable("Current energy"), 9, "Total energy") #TEST
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