/usr/share/psi4/samples/cc45/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 | #! RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.
molecule h2o {
0 1
H
O 1 0.9
H 2 0.9 1 104.0
}
set {
basis "cc-pVDZ"
roots_per_irrep [2, 2, 2, 2]
}
energy('eom-cc2')
scf_0 = -76.02170971655195 #TEST
cc2_0 = -76.22253325763003 #TEST
eomcc_0 = [ -75.809233678819, -75.534141615619, -75.826553933384, -75.381447128586, #TEST
-75.904202214316, -75.295956806957, -75.729129680049, -75.642857468928 ] #TEST
compare_values(scf_0, get_variable("SCF TOTAL ENERGY"), 6, "SCF energy") #TEST
compare_values(cc2_0, get_variable("CC2 TOTAL ENERGY"), 6, "CC2 energy") #TEST
for root in range(1,9): #TEST
ref = eomcc_0[root-1] #TEST
val = get_variable("CC ROOT %d TOTAL ENERGY" % root) #TEST
compare_values(ref, val, 6, "EOM-CC2 root %d" %root) #TEST
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