$DISBS group (optional) This group defines auxiliary basis functions used to evaluate the dispersion free energy by the method of Amovilli and Mennucci. These functions are used only for the dispersion calculation, and thus have nothing to do with the normal basis given in $BASIS or $DATA. If the input group is omitted, only the normal basis is used for the IDP=1 dispersion energy. NADD = the number of added shells XYZE = an array giving the x,y,z coordinates (in bohr) of the center, and exponent of the added shell, for each of the NADD shells. NKTYPE = an array giving the angular momenta of the shells An example placing 2s,2p,2d,1f on one particular atom, $DISBS NADD=7 NKTYP(1)= 0 0 1 1 2 2 3 XYZE(1)=2.9281086 0.0 .0001726 0.2 2.9281086 0.0 .0001726 0.05 2.9281086 0.0 .0001726 0.2 2.9281086 0.0 .0001726 0.05 2.9281086 0.0 .0001726 0.75 2.9281086 0.0 .0001726 0.2 2.9281086 0.0 .0001726 0.2 $END ========================================================== ==========================================================

generated on 7/7/2017