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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 23 24 25 26 27 28 29 30 | #! cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency
#! analysis by finite-differences of gradients
memory 250 mb
molecule h2o {
0 1
O
H 1 0.97
H 1 0.97 2 103.0
}
set globals {
basis 6-31G**
r_convergence 10
e_convergence 10
}
optimize('ccsd')
frequencies('ccsd', dertype=1)
fd_freqs_grad = psi4.wavefunction().frequencies()
frequencies('ccsd', dertype=0)
fd_freqs_energy = psi4.wavefunction().frequencies()
compare_vectors(fd_freqs_grad, fd_freqs_energy, 1, "CCSD Grads vs. Energies Findif (3-pt.) freqs to 0.1 cm^-1")
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