$ELFDG

$ELFLDG group (not required)

This group controls electrostatic field and electric field gradient calculation.

IEFLD =
0 - skip this property (default)

1 - calculate field

2 - calculate field and gradient

WHERE =
COMASS - center of mass

NUCLEI - at each nucleus (default)

POINTS - at points given in $POINTS

OUTPUT =
PUNCH, PAPER, or BOTH (default)

IEFINT =
0 - skip printing these integrals (default)

1 - print electric field integrals

2 - also print field gradient integrals

-2 - print field gradient integrals only

The Hellman-Feynman force on a nucleus is the nuclear charge multiplied by the electric field at that nucleus. The electric field is the gradient of the electric potential, and the field gradient is the hessian of the electric potential. The components of the electric field gradient tensor are formed in the conventional way, i.e. see D.Neumann and J.W.Moskowitz.


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