/usr/share/psi4/samples/sad1/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 47 48 49 50 51 52 53 54 55 56 57 58 | #! Test of the superposition of atomic densities (SAD) guess, using a highly distorted water
#! geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only
#! specify guess=sad to the SCF module's (or global) options in order to use a SAD guess. The
#! test is first performed in C2v symmetry, and then in C1.
Nref = 8.841020130083360 #TEST
E1ref = -75.973425 #TEST
Eref = -76.01678947133706 #TEST
molecule h2o {
O
H 1 1.0
H 1 1.0 2 90
}
set {
basis cc-pvdz
guess sad
scf_type direct
sad_print 2
df_scf_guess false
}
#set maxiter 1
#set e_convergence 1.0e1
#set d_convergence 1.0e1
#E1 = energy('scf')
set maxiter 50
set e_convergence 11
set d_convergence 11
E = energy('scf')
molecule h2o_c1 {
symmetry c1
O
H 1 1.0
H 1 1.0 2 90
}
set basis cc-pvdz
#set maxiter 1
#set e_convergence 1.0e1
#set d_convergence 1.0e1
#E1_c1 = energy('scf')
set maxiter 50
set e_convergence 11
set d_convergence 11
E_c1 = energy('scf')
compare_values(Nref, h2o_c1.nuclear_repulsion_energy(), 9, "C1 SAD Nuclear Repulsion Energy") #TEST
compare_values(Nref, h2o.nuclear_repulsion_energy(), 9, "C2v SAD Nuclear Repulsion Energy") #TEST
#compare_values(E1ref, E1_c1, 1, "C1 SAD Iteration 1 Energy") #TEST
#compare_values(E1ref, E1, 1, "C2v SAD Iteration 1 Energy") #TEST
compare_values(Eref, E_c1, 9, "C1 SAD Iteration N Energy") #TEST
compare_values(Eref, E, 9, "C2v SAD Iteration N Energy") #TEST
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