Electric Field: Homogeneous and Point Charges

A homogeneous external electric field and/or the field due to point charges can be included in the Fock operator. Either can be applied only in a Single-Point calculation (or a Create run) because the energy derivatives that are computed in Geometry Optimizations do not take the fields into account.

EFIELD {ex ey ez}
 {x y z q
 x y z q
  ...
end }

EFIELD

This general key can be used as a simple key or as a block key. The block form applies if no argument (ex, ey, ez) is given or when the argument is followed by the continuation symbol ( &).

ex,ey,ez

Define a homogeneous electric field in atomic units: atomic Volts per bohr; the relation to SI units is: 1a.u. = 5.14 ... *10{V/m}.
The units applied by adf for the interpretation of homogeneous field values are not affected by any units used for specifying atomic coordinates. By default no homogeneous E-field is included.

x, y, z, q

The Cartesian coordinates and strength of a point charge (in elementary charge units, +1 for a proton). Each point charge must be specified on a separate line in the data block. The Cartesian coordinates are in the units of length that was set by units (for interpreting atomic coordinates input). By default no point charges are included.