$PCMITR group     (optional, for IEF=-3 or -10 in $PCM)                         
                                                                                
    This group provides control over the iterative                              
isotropic IEF-PCM calculation.  See                                             
     C.S.Pomelli, J.Tomasi, V.Barone                                            
        Theoret.Chem.Acc. 105, 446-451(2001)                                    
     H.Li, C.S.Pomelli, J.H.Jensen                                              
        Theoret.Chem.Acc. 109, 71-84(2003)                                      
                                                                                
MXDIIS =  Maximum size of the DIIS linear equations, the                        
          value impacts the amount of memory used by PCM.                       
          Memory=2*MXDIIS*NTS, where NTS is the number of                       
          tesserae. MXDIIS=0 means no DIIS, instead the                         
          point Jacobi iterative method will be used.                           
          (Default=50)                                                          
                                                                                
MXITR1 =  Maximum number of iters in phase 1. (Default=50)                      
                                                                                
MXITR2 =  Maximum number of iters in phase 2. (Default=50)                      
                                                                                
     note: if MXDIIS is larger than both MXITR1 and MXITR2                      
     MXDIIS will be reset to be the larger of these two.                        
                                                                                
THRES  =  Convergence threshold for the PCM Apparent                            
          Surface Charges (ASC). (Default=1.0D-08)                              
                                                                                
THRSLS =  Loose threshold used in the early SCF cycles when                     
          the density change is above DENSLS.  If THRSLS <                      
          THRESH, this option is turned off.                                    
          Default is 5.0D-04.                                                   
                                                                                
DENSLS =  If the density change is above DENSLS the loose                       
          threshold THRSLS applies.  (Default = 0.01 au)                        
                                                                                
IDIRCT =  1, Directly compute the electronic potential at                       
             each tessera and the ASC potential at the                          
             electronic coordinates, with no disk storage.                      
             (Default)                                                          
          0, Compute and save above data to hard disk.                          
                                                                                
Keywords for region wise multipole expansion of ASCs                            
in approximating interaction among tesserae:                                    
                                                                                
(C.S.Pomelli, J.Tomasi THEOCHEM 537, 97-105(2001))                              
                                                                                
IMUL   =  Region wise multipole expansion order in the                          
          approximate interaction among tesserae.                               
       =  0, Neglected (Only for test purposes)                                 
       =  1, Monopole                                                           
       =  2, Monopole+Dipole                                                    
       =  3, Monopole+Dipole+Quadrupole (Default)                               
                                                                                
RCUT1  =  Cutoff radius (Angstrom) for mid-range                                
          interactions among tesserae. Default=15.0 A                           
          If RCUT1 is larger than your molecule, the                            
          option is effectively turned off.                                     
                                                                                
RCUT2  =  Cutoff radius (Angstrom) for long range                               
          interactions among tesserae. Default=30.0 A                           
                                                                                
The remaining keywords apply only to PCM calculations with                      
a QM/EFP solute (see Li et al.)                                                 
                                                                                
Keywords for region wise multipole expansion of ASCs                            
in approximating interaction between ASCs and QM region:                        
                                                                                
IMGASC =  1, Use region wise multipole expansion of ASCs                        
             to compute the ASC potential at QM region.                         
          0, no use of the multipole expansion method.                          
             (default)                                                          
                                                                                
RASC   =  Cutoff radius (Angstrom) for used of the IMGASC                       
          multipole expansion (Default=20.0 A)                                  
                                                                                
Keywords for multipole expansion of the QM region in                            
approximating the QM region potential:                                          
                                                                                
IMGABI =  0, multipole expansion of the QM region is turned                     
             off (default).                                                     
          1, turn multipole expansion of the QM region on.                      
                                                                                
RABI   =  Cutoff radius (Angstrom) for used of the IMGABI                       
          multipole expansion (Default=4.0 A)                                   
                                                                                
Keywords for the coupling of PCM and EFP polarizability                         
tensors:                                                                        
                                                                                
IEFPOL =  1, PCM ASCs induce EFP dipoles.(default)                              
          0, PCM ASCs do not induce EFP dipoles.                                
                                                                                
REFPOL =  When IEFPOL=1, if the distance (Angstrom) between                     
          a polarizability point and a tessera is less than                     
          REFPOL, they are considered too close and the                         
          field from the tessera will not induce dipole for                     
          the polarizability point. Default=0.0 A means                         
          always induce the dipole.                                             
                                                                                
==========================================================                      
                                                                                
                                                                                
==========================================================                      

generated on 7/7/2017