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$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 $POINTS
OUTPUT = PUNCH, PAPER, or BOTH (default)
IEFINT = 0 - skip printing these integrals (default)
1 - print electric field integrals
2 - also print field gradient integrals
-2 - print field gradient integrals only
The Hellman-Feynman force on a nucleus is the nuclear
charge multiplied by the electric field at that nucleus.
The electric field is the gradient of the electric
potential, and the field gradient is the hessian of the
electric potential. The components of the electric field
gradient tensor are formed in the conventional way, i.e.
see D.Neumann and J.W.Moskowitz.
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For conversion factors, and references
see the 'further information' section.
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$POINTS group (not required)
This group is used to input points at which properties
will be computed. This first card in the group must
contain the string ANGS or BOHR, followed by an integer
NPOINT, the number of points to be used. The next NPOINT
cards are read in free format, containing the X, Y, and Z
coordinates of each desired point.
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generated on 7/7/2017