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#! aug-cc-pvdz H2O Test DF-CCSD vs GPU-DF-CCSD
import gpu_dfcc
molecule {
O 0.000000000000 0.000000000000 -0.068516219310
H 0.000000000000 -0.790689573744 0.543701060724
H 0.000000000000 0.790689573744 0.543701060724
}
memory 17000 mb
set {
basis aug-cc-pvdz
freeze_core true
e_convergence 1e-8
d_convergence 1e-8
r_convergence 1e-8
scf_type df
cc_type df
}
set_num_threads(2)
en_dfcc = energy('ccsd')
en_gpu_dfcc = energy('gpu-df-ccsd')
compare_values(en_gpu_dfcc, en_dfcc, 8, "CCSD total energy") # TEST
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