# atomic_guess

Specify charge and spin state on all atoms of a particular element for SAD initial guess calculations.

dft(
structure(
formula = FeO
bond_length = 2 angstrom
)
xc = PBE
ao = 'cc-pVDZ'
df = 'def2-universal-JKFIT'
grid( neese = 4 )
ansatz = u
atomic_guess(
element = Fe
charge = 2
spin = 2
)
)

This command can appear in the global context.

### Options

charge

The charge on the specified atom type.

• The type is real
• There is no default value.
element

Specify which element for assignment of charge and spin.

This option is mandatory.

• The type is string
• There is no default value.
spin

For spin-unrestricted calculations, the spin $$2S$$.

Notice that the value of this option may not be an integer. See the documentation on spin_z for an explanation.

If spin = -1, choose a sensible default value based on the number of electrons.

• The type is real
• The default is -1