/usr/share/psi4/samples/cc17/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 | #! Single point energies of multiple excited states with EOM-CCSD
molecule ch2 {
0 3
c
h 1 r
h 1 r 2 a
r = 1.1
a = 109.0
}
set {
reference uhf
basis cc-pVDZ
roots_per_irrep [2, 2, 2, 2]
}
energy('eom-ccsd')
escf = -38.917378694797 #TEST
eccsd = -39.03274757226 #TEST
eeom_ccsd = [-38.6664604477, -38.6032901417, -38.7702711146, -38.6989011688, #TEST
-38.7458590086, -38.5424940735, -38.8224374840, -38.6232036004 ] #TEST
compare_values(escf, get_variable("SCF TOTAL ENERGY"), 7, "SCF energy") #TEST
compare_values(eccsd, get_variable("CCSD TOTAL ENERGY"), 7, "CCSD energy") #TEST
for root in range(1,9): #TEST
ref = eeom_ccsd[root-1] #TEST
val = get_variable("CC ROOT %d TOTAL ENERGY" % root) #TEST
compare_values(ref, val, 7, "EOM-CCSD root %d" % root) #TEST
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