/usr/share/psi/samples/cc44/input.dat is in psi4-data 1:0.3-5.
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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 | #! 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
set {
basis "aug-cc-pVTZ"
roots_per_irrep [1, 0, 0, 1]
cachelevel 0
scf_type out_of_core
}
energy('eom-ccsd')
|