# average

Perform a restricted SCF calculation with averaged occupancies for n electrons in m orbitals. This command should be used together with Pulay DIIS for best results, and is incompatible with finite temperature, ansatz = u, delta_scf, and non-integer number of electrons.

The method produces an unphysical state, but can be useful for obtaining converged SCF orbitals from which to start other calculations.

The number of electrons cannot exceed twice the number of orbitals.

For example:

dft(
structure(formula = FeO bond_length = 1.6 angstrom)
ao = 'Def2-SVP'
xc = B3LYP
df = 'Def2-SVP-JKFIT'
average(
n_electrons = 6
n_orbitals = 5
)
diis = cdiis
)

This command can appear in the global context.

### Options

n_electrons

Number of electrons to be averaged

This option is mandatory.

• The type is int
• There is no default value.
• The value must be nonnegative
n_orbitals

Number of orbitals with averaged occupations

This option is mandatory.

• The type is int
• There is no default value.
• The value must be nonnegative