/usr/share/psi4/samples/cc5/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 39 40 41 | #! RHF CCSD(T) aug-cc-pvtz frozen-core energy of C4NH4 Anion
memory 12 gb
refnuc = 135.0921284884196 #TEST
refscf = -208.2159793502 #TEST
refccsd = -0.884280512675734 #TEST
ref_t = -0.048772959402886 #TEST
reftotal = -209.149032822278599 #TEST
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 aug-cc-pVTZ
freeze_core true
r_convergence 10
e_convergence 10
d_convergence 10
}
energy('ccsd(t)')
compare_values(refnuc, C4NH4.nuclear_repulsion_energy(), 8, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 8, "SCF energy") #TEST
compare_values(refccsd, get_variable("CCSD correlation energy"), 8, "CCSD contribution") #TEST
compare_values(ref_t, get_variable("(T) correction energy"), 8, "(T) contribution") #TEST
compare_values(reftotal, get_variable("Current energy"), 8, "Total energy") #TEST
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