/usr/share/psi4/samples/psithon1/test.in is in psi4-data 1:1.1-5.
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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 36 37 38 39 40 41 42 43 | #! Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory
molecule h2{
H
H 1 R
}
energies = []
rvals = [0.65, 0.7, 0.75, 0.8, 0.85]
set {
basis cc-pvtz
d_convergence 12
e_convergence 12
r_convergence 12
}
for r in rvals:
h2.R = r
energies.append(energy('fci'))
# Since h2 is the active molecule it will be used by default in diatomic.anharmonicity
# However, if you need to provide the routine a molecule pass it as the third parameter:
# phys_const = diatomic.anharmonicity(rvals, energies, h2)
phys_consts = diatomic.anharmonicity(rvals, energies)
ref_we = 4412.731844941288 #TEST
ref_ae = 3.280703358397913 #TEST
ref_wexe = 144.6025772908216 #TEST
ref_Be = 60.66938330300022 #TEST
ref_r0 = 0.752814273047763 #TEST
ref_De = 0.045872631987045 #TEST
ref_re = 0.742567407914979 #TEST
ref_B0 = 59.02903162380126 #TEST
ref_nu = 4123.526690359645 #TEST
compare_values(ref_re, phys_consts['re'], 5, "Equilibrium bond length") #TEST
compare_values(ref_r0, phys_consts['r0'], 5, "Zero-point corrected bond length") #TEST
compare_values(ref_Be, phys_consts['Be'], 5, "Equilibrium rotational constant") #TEST
compare_values(ref_B0, phys_consts['B0'], 5, "Zero-point corrected rotational constant") #TEST
compare_values(ref_we, phys_consts['we'], 5, "Harmonic vibrational frequency") #TEST
compare_values(ref_wexe, phys_consts['wexe'], 5, "Anharmonicity") #TEST
compare_values(ref_nu, phys_consts['nu'], 5, "Anharmonic vibrational frequency") #TEST
compare_values(ref_ae, phys_consts['ae'], 5, "Vibration-rotation interaction constant") #TEST
compare_values(ref_De, phys_consts['De'], 5, "Quartic centrifugal distortion constant") #TEST
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