$DAMPGS group (relevant if $DAMP was given) This is a free-format, line by line input group that sets the initial values damping functions used to screen the multipole expansion. A check run may be helpful in listing the names of the expansion points that are chosen by MAKEFP jobs. Very often the input group contains only type -1- lines, and only in its second form. ---------------------------------------------------------- -1-or = This line gives the name of the expansion point, and how many terms are in the damping function (always 1 at present). The second form of this line lets you equate the current point to some previous point's values in $DAMPGS, skipping line -2-. ---------------------------------------------------------- -2- The linear coefficient (usually 1.0) and exponent of this term in the damping function. Repeat -2- times. If not given, the starting exponent for atoms is 2.0, and for bond midpoints, 4.0. ---------------------------------------------------------- An example, for water, enforcing equivalent points, is: $dampgs or much more simply, O1 1 since the left is default exponents, 1.0 2.0 $dampgs H2 1 H3=H2 1.0 2.0 BO31=BO21 H3=H2 $end BO21 1 1.0 4.0 BO31=BO21 The "BO" is short for bond midpoint. $end ========================================================== ==========================================================

generated on 7/7/2017