/usr/share/psi4/samples/fci-tdm-2/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 44 45 46 | #! BH-H2+ FCI/cc-pVDZ Transition Dipole Moment
refnuc = 4.91953818754668 #TEST
refscf = -25.94361431841737 #TEST
refci1 = -26.0272269243438 #TEST
refcorr1 = refci1 - refscf #TEST
refci2 = -25.8061525641285 #TEST
refcorr2 = refci2 - refscf #TEST
refDipHF = -2.0382556540 #TEST
refDipCI1 = -2.1107857680 #TEST
refDipCI2 = 9.4163546404 #TEST
refTDM = 1.6045931018 #TEST
molecule bh_h2p {
1 2
B 0.10369114 0.00000000 0.00000000
H -1.13269886 0.00000000 0.00000000
H 3.00000000 0.37149000 0.00000000
H 3.00000000 -0.37149000 0.00000000
}
set {
reference rohf
basis cc-pVDZ
docc [3,0,0,0]
socc [1,0,0,0]
freeze_core true
num_roots 2
}
set scf d_convergence 10
set detci e_convergence 8
thisenergy = prop('fci', properties=['DIPOLE', 'QUADRUPOLE', 'TRANSITION_DIPOLE', 'TRANSITION_QUADRUPOLE'])
compare_values(refnuc, bh_h2p.nuclear_repulsion_energy(), 9, "Nuclear repulsion energy") #TEST
compare_values(refscf, get_variable("SCF TOTAL ENERGY"), 8, "SCF energy") #TEST
compare_values(refci1, thisenergy, 7, "CI ROOT 0 ENERGY") #TEST
compare_values(refci2, get_variable("CI ROOT 1 TOTAL ENERGY"), 7, "CI ROOT 1 ENERGY") #TEST
compare_values(refcorr1, get_variable("CI ROOT 0 CORRELATION ENERGY"), 7, "CI ROOT 0 correlation energy") #TEST
compare_values(refcorr2, get_variable("CI ROOT 1 CORRELATION ENERGY"), 7, "CI ROOT 1 correlation energy") #TEST
compare_values(refDipHF, get_variable("SCF DIPOLE Z"), 3, "SCF Z Component of dipole") #TEST
compare_values(refDipCI1, get_variable("CI ROOT 0 DIPOLE Z"), 3, "CI ROOT 0 Z Component of dipole") #TEST
compare_values(refDipCI2, get_variable("CI ROOT 1 DIPOLE Z"), 3, "CI ROOT 1 Z Component of dipole") #TEST
compare_values(abs(refTDM), abs(get_variable("CI ROOT 0 -> ROOT 1 DIPOLE Z")), 3, "CI ROOT 0 -> ROOT 1 Z Component of dipole") #TEST
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