/usr/share/psi4/samples/cbs-xtpl-freq/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 | #! Various gradients for a strained helium dimer and water molecule
import numpy as np
nucenergy_ref = 9.16819326039
molecule h2o {
O
H 1 0.96
H 1 0.96 2 104.5
}
# Conventional to keep angular momentum low
set {
scf_type df
e_convergence 1.e-10
}
h2o.update_geometry()
compare_values(nucenergy_ref, h2o.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
# SCF TESTS
scf_dz, wfn_dz = freq('SCF/cc-pVDZ', return_wfn=True, dertype=1)
compare_values(wfn_dz.frequencies().get(0), 1809.2345729, 2, "SCF/cc-pVDZ Frequency 1") #TEST
compare_values(wfn_dz.frequencies().get(1), 3923.1569958, 2, "SCF/cc-pVDZ Frequency 2") #TEST
compare_values(wfn_dz.frequencies().get(2), 4020.1821381, 2, "SCF/cc-pVDZ Frequency 3") #TEST
# scf_tz, wfn_tz = freq('SCF/cc-pVTZ', return_wfn=True)
# compare_values(wfn_tz.frequencies().get(0), 1813.8360744, 4, "SCF/cc-pVTZ Frequency 1") #TEST
# compare_values(wfn_tz.frequencies().get(1), 3867.8213943, 4, "SCF/cc-pVTZ Frequency 2") #TEST
# compare_values(wfn_tz.frequencies().get(2), 3952.4994821, 4, "SCF/cc-pVTZ Frequency 3") #TEST
# Not yet implemented #TEST
#scf_dtz = gradient('SCF/cc-pV[23]Z')
#compare_matrices(ref_scf_dtz, scf_dtz, 6, "SCF/cc-pV[DT]Z Gradient") #TEST
#
#scf_dtqz = gradient('SCF/cc-pV[DTQ]Z')
#compare_matrices(ref_scf_dtqz, scf_dtqz, 6, "SCF/cc-pV[DTQ]Z Gradient") #TEST
#
## MP2 TESTS
#mp2_dtz = gradient('MP2/cc-pV[DT]Z')
#compare_matrices(ref_mp2_dtz, mp2_dtz, 6, "MP2/cc-pV[DT]Z Gradient") #TEST
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