/usr/share/psi4/samples/cc44/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 30 31 32 33 34 35 | #! Test case for some of the PSI4 out-of-core codes. The code is given only
#! 2.0 MB of memory, which is insufficient to hold either the A1 or B2
#! blocks of an ovvv quantity in-core, but is sufficient to hold at least
#! two copies of an oovv quantity in-core.
molecule h2o {
0 1
H
O 1 0.9
H 2 0.9 1 104.0
}
# memory 2 mb
# above will fail b/c below min mem. set core.set_memory(bytes) to bypass.
set_memory_bytes(2000000)
set {
basis "aug-cc-pVTZ"
roots_per_irrep [1, 0, 0, 1]
cachelevel 0
scf_type out_of_core
}
energy('eom-ccsd')
scf_0 = -76.05675776144756 #TEST
ccsd_0 = -76.34161380738567 #TEST
eomccsd_0 = [ -75.961272583411, -75.898190749064 ] #TEST
compare_values(scf_0, get_variable("SCF TOTAL ENERGY"), 7, "SCF energy") #TEST
compare_values(ccsd_0, get_variable("CCSD TOTAL ENERGY"), 7, "CCSD energy") #TEST
for root in range(1,3): #TEST
ref = eomccsd_0[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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