/usr/share/psi4/samples/cc26/input.dat 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 | #! Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD
molecule h2o {
0 1
H -0.107055195862289 0.000000000000000 -1.832806614599657
O -0.107055195862289 0.000000000000000 0.094714436481352
H 1.806098405595803 0.000000000000000 0.329620161376194
units bohr
}
set {
basis DZ
roots_per_irrep [1, 0, 0, 0]
}
analytic_grad = gradient('eom-ccsd')
findif_grad = gradient('eom-ccsd', dertype=0)
# Use 5-pt. formula
set findif points 5
findif_grad = gradient('eom-ccsd', dertype=0)
|