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#! ROHF-EOM-CCSD/DZ analytic gradient lowest $^{2}A@@1$ excited state of H2O+ (B1 excitation)
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 [1, 0, 0, 0]
}
analytic_grad = gradient('eom-ccsd')
findif_grad = gradient('eom-ccsd', dertype=0)
compare_matrices(analytic_grad, findif_grad, 5, "ROHF-EOM-CCSD findif (3-pt.) vs. analytic gradient to 10^-5") #TEST
set findif points 5
findif_grad = gradient('eom-ccsd', dertype=0)
compare_matrices(analytic_grad, findif_grad, 6, "ROHF-EOM-CCSD findif (5-pt.) vs. analytic gradient to 10^-7") #TEST