/usr/share/psi4/samples/cc12/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 | #! Single point energies of multiple excited states with EOM-CCSD
scf_0 = -76.021709716552 #TEST
ccsd_0 = -76.231133524444 #TEST
eomccsd_ref = [ -75.814603692260, -75.539103963086, -75.831943898862, -75.396306147194, #TEST
-75.909915072934, -75.311455726994, -75.734249213528, -75.649833933279 ] #TEST
molecule h2o {
O
H 1 0.9
H 1 0.9 2 104.0
}
set {
basis cc-pVDZ
roots_per_irrep [2, 2, 2, 2]
}
energy('eom-ccsd')
compare_values(scf_0, get_variable("SCF TOTAL ENERGY"), 6, "SCF energy") #TEST
compare_values(ccsd_0, get_variable("CCSD TOTAL ENERGY"), 6, "CCSD energy") #TEST
for root in range(1,9): #TEST
ref = eomccsd_ref[root-1] #TEST
val = get_variable("CC ROOT %d TOTAL ENERGY" % root) #TEST
compare_values(ref, val, 6, "EOM-CCSD root %d" %root) #TEST
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