$PRTEFP group                                (optional)                         
    This group provides control for generating integer                          
charge EFP fragments for constructing large EFPs.  See                          
P.A.Molina, H.Li, J.H.Jensen J.Comput.Chem. 24, 1971-1979                       
This group is mainly used in RUNTYP=MAKEFP runs.  However,                      
in MOPAC RUNTYP=ENERGY runs, the presence of a $PRTEFP                          
group causes AM1 or PM3 charges to be printed and                               
punched out in a suitable format for EFP calculations.                          
NOPRT  = an array specifying the atoms for which EFP                            
         multipole and polarizability points will not be                        
         printed/punched out.                                                   
         Example: For a molecule with the connectivity                          
         A1-A2-A3-A4-A5, NOPRT(1)=4,5 means that multipoles                     
         centered on atoms 4 and 5, and bond midpoints BO34                     
         and BO45 are not part of the EFP.                                      
MIDPRT = an array specifying atoms whose bond midpoints                         
         neglected by using NOPRT should be printed out.                        
         Example: MIDPRT(1)=3 forces the printout of bond                       
         midpoint BO34.                                                         
         The neglect of monopoles leads to EFPs with                            
         overall non-integer charge.  The next keyword                          
         defines "collection points" to which the removed                       
         monopoles are added.  Thus, the net charge of the                      
         EFP=ICHARG.  The presence of this "fictitious"                         
         charge is compensated for by adding an opposing                        
         dipole to the collection point.                                        
NUMFFD = an array that defines (1) a collection point,                          
         (2) the number of atoms contributing to monopoles                      
         to this point, and (3) the numbers of the atoms.                       
         More than one collection point can be defined.                         
         An opposing dipole is calculated as -0.5Q*r (Q =                       
         sum of neglected monopoles, r = distance between                       
         collection point and nearest neglected monopole)                       
         and placed at the collection point.                                    
         Example: NUMFFD(1)=3,2,4,5.  The sum of monopoles                      
         at A4, A5, BO34 and BO45 (Q) is added to the A3                        
         monopole.  A dipole, -0.5Q*r, is placed on A3,                         
         where r is the distance between A3 and BO34.                           
         If MIDPRT(1)=3, Q does not include the BO34                            
         monopole, r is the distance between BO34 and A4,                       
         and the resulting dipole is centered on BO34.                          

generated on 7/7/2017