/usr/share/doc/psi4/examples/cc23.dat is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
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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 | #! ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}B@@1$ state of H2O+ (A1 excitation)
memory 250 mb
molecule h2o {
1 2
H -0.107055195862289 0.000000000000000 -1.832806614599657
O -0.107055195862289 0.000000000000000 0.094714436481352
H 1.806098405595803 0.000000000000000 0.329620161376194
units bohr
}
set {
reference rohf
basis DZ
roots_per_irrep [0, 0, 1, 0]
}
gradient('eom-ccsd')
analytic_grad = psi4.get_gradient()
gradient('eom-ccsd', dertype=0)
findif_grad = psi4.get_gradient()
set findif points 5
gradient('eom-ccsd', dertype=0)
findif_grad = psi4.get_gradient()
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