#! 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 docc       [3, 0, 1, 1]

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 docc [5]

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')

