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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
  • The default is 0
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