# # Test for CCSD[T] & CCDS(T) codes in the TCE module # Reference data obtained by an independent code are # # CCSD(T) -0.21632467284 # CCSD[T] -0.21640986353 # # in units of hartree. # # The (T) & [T] codes and the reference data have been # provided by Alex A. Auer (University of Waterloo) # start tce_ccsd_t_h2o echo geometry units bohr O 0.00000000 0.00000000 0.22138519 H 0.00000000 -1.43013023 -0.88554075 H 0.00000000 1.43013023 -0.88554075 end basis spherical H library cc-pVDZ O library cc-pVDZ end scf thresh 1.0e-10 tol2e 1.0e-10 singlet rhf end tce ccsd(t) io ga cuda 1 end task tce energy