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#! sapt0 of charged system in ECP basis set
molecule {
0 1
H -0.803001 1.098737 0.000360
H -0.919454 -1.089722 0.000521
O -0.035537 -0.067631 0.000218
--
2 1
Ca 2.281447 -0.004247 -0.000154
units angstrom
no_reorient
symmetry c1
}
set globals {
scf_type df
freeze_core true
e_convergence 10
d_convergence 10
diis_rms_error false
df_fitting_condition 1.e-12
}
ref_321g = -0.09561567760757009
ref_lanl = -0.10472408365123138
E = energy('sapt0/3-21g')
compare_values(ref_321g, E, 8, "SAPT0 energy with Ca2+, without ECP") #TEST
E = energy('sapt0/lanl2dz')
compare_values(ref_lanl, E, 8, "SAPT0 energy with Ca2+, with ECP") #TEST
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