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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 31 32 33 34 35 | #! cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency
#! analysis by finite-differences of gradients
molecule h2o {
0 1
O
H 1 0.97
H 1 0.97 2 103.0
}
set {
basis 6-31G**
r_convergence 10
e_convergence 10
}
optimize('ccsd')
refnuc = 9.166137300098260 #TEST
refscf = -76.02293995043653 #TEST
refccsd = -0.208238532935749 #TEST
reftotal = -76.2311784833722 #TEST
compare_values(refnuc, h2o.nuclear_repulsion_energy(), 3, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF total energy"), 5, "SCF energy") #TEST
compare_values(refccsd, get_variable("CCSD correlation energy"), 4, "CCSD contribution") #TEST
compare_values(reftotal, get_variable("Current energy"), 7, "Total energy") #TEST
ccsd_e, ccsd_wfn = frequencies('ccsd', dertype=1, return_wfn=True)
fd_freqs_grad = ccsd_wfn.frequencies()
ccsd_e, ccsd_wfn, frequencies('ccsd', dertype=0, return_wfn=True)
fd_freqs_energy = ccsd_wfn.frequencies()
compare_vectors(fd_freqs_grad, fd_freqs_energy, 1, "CCSD Grads vs. Energies Findif (3-pt.) freqs to 0.1 cm^-1") #TEST
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