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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 | #! RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input.
#! This version tests the FROZEN_DOCC option explicitly
refnuc = 2.64588604295000 #TEST
refscf = -25.10354689697916 #TEST
refccsd = -0.10026580394658 #TEST
ref_t = -0.00209093345229 #TEST
reftotal = -25.20590363437792 #TEST
molecule bh {
b 0.0000 0.0000 0.0000
h 0.0000 0.0000 1.0000
}
set {
docc [3, 0, 0, 0]
frozen_docc [1, 0, 0, 0]
basis cc-pvqz
r_convergence 10
e_convergence 10
d_convergence 10
}
energy('ccsd(t)')
compare_values(refnuc, bh.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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