/usr/share/psi/samples/stability1/input.dat is in psi4-data 1:0.3-5.
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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 47 48 49 50 51 52 | #! UHF->UHF stability analysis test for BH with cc-pVDZ
memory 500 mb
molecule bh {
b 0.0000 0.0000 0.0000
h 0.0000 0.0000 1.0000
}
set globals = {
reference uhf
scf_type direct
basis cc-pVDZ
e_convergence 10
stability_analysis follow
solver_n_guess 6
solver_n_root 2
}
thisenergy = energy('scf')
stab = get_array_variable("SCF STABILITY EIGENVALUES")
molecule bh {
b 0.0000 0.0000 0.0000
h 0.0000 0.0000 1.0000
symmetry c1
}
set globals = {
reference uhf
scf_type direct
basis cc-pVDZ
e_convergence 10
stability_analysis follow
solver_n_guess 6
solver_n_root 2
}
thisenergy = energy('scf')
stab = get_array_variable("SCF STABILITY EIGENVALUES")
|