$OPTFMO group              (relevant if RUNTYP=OPTFMO)                          
     This group controls the search for stationary points                       
using optimizers developed for the Fragment Molecular                           
Orbital (FMO) method. There is no restriction on the number                     
of atoms in the molecule, whereas optimising FMO with                           
standard optimizers (RUNTYP=OPTIMIZE) has a restriction to                      
2000 atoms (unless you rebuild your GAMESS appropriately).                      
OPTFMO runs may be restarted by providing the updated                           
coordinates in $FMOXYZ and, optionally, optimization                            
restart data (punched out for each step) in $OPTRST (the                        
data differs for each method).                                                  
METHOD = optimization method                                                    
         STEEP  steepest descent                                                
         CG     conjugate gradient                                              
         BFGSL  approximate BFGS numeric updates of the                         
                inverse Hessian, that do not require                            
                explicitly storing that matrix.                                 
         HSSUPD numeric updates of the inverse Hessian                          
         Default: HSSUPD.                                                       
HESS   = initial inverse Hessian for METHOD=HSSUPD                              
         GUESS diagonal guess of 3                                              
         READ  read from F38 (advanced option)                                  
         Default: GUESS.                                                        
UPDATE = inverse Hessian update scheme for METHOD=HSSUPD                        
         BFGS Broyden-Fletcher-Goldfarb-Shanno                                  
         DFP  Davidon-Fletcher-Powell                                           
         Default: BFGS.                                                         
OPTTOL = gradient convergence tolerance, in Hartree/Bohr.                       
         Convergence of a geometry search requires the                          
         largest component of the gradient to be less                           
         than OPTTOL, and the root mean square gradient                         
         less than 1/3 of OPTTOL.  (default=0.0001)                             
NSTEP  = maximum number of steps to take.  Restart data                         
         are punched at each step. (default=200)                                
IFREEZ = array of coords to freeze during optimization.                         
         The usage is the same as for the similar option in                     
IACTAT = array of active (not frozen) atoms in geometry                         
         optimizations, see $STATPT for its description.                        
STEP   = initial step factor. This multiplies the gradient                      
         to prevent large steps. The values of 0.1-0.2 are                      
         considered useful in the vicinity of minimum, and                      
         0.5-1.0 is probably OK at the start. (default: 1)                      
STPMIN = the minimum permitted value of dynamically chosen                      
         STEP size (see STPFAC). (default: 0)                                   
STPMAX = the maximum permitted value of dynamically chosen                      
         STEP size (see STPFAC). (default: 1)                                   
STPFAC = Dynamic adjustment of STEP. If the energy goes                         
         down considerably, the new STEP is set to the old                      
         STEP multiplied by 1/STPFAC, if the energy goes up                     
         significantly, STEP is set to STEP*STPFAC, both                        
         constrained by STPMIN and STPMAX.  The default is                      
         1, which means do not use dynamic adjustment. The                      
         value 0.9 may be useful if dynamically adjusted                        
         steps are desired.                                                     

generated on 7/7/2017