/usr/share/doc/psi4/examples/sad1.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 | #! 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.
memory 250 mb
molecule h2o {
O
H 1 1.0
H 1 1.0 2 90
}
set globals {
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')
|