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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 | #! Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm
molecule C4H4N {
-1 1
units bohr
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
}
memory 1 gb
set {
basis cc-pVDZ
print 2
docc [10, 1, 4, 3]
freeze_core true
ao_basis disk
restart true
}
energy('ccsd(t)')
refnuc = 135.092128488419604 #TEST
refscf = -208.153697555164882 #TEST
refccsd = -208.885085641759929 #TEST
ref_t = -208.915761028789774 #TEST
compare_values(refnuc, C4H4N.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 7, "SCF energy") #TEST
compare_values(refccsd, get_variable("CCSD total energy"), 7, "CCSD energy") #TEST
compare_values(ref_t, get_variable("Current energy"), 7, "CCSD(T) energy") #TEST
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