$PCMCAV group                              (optional)                           
   This group controls generation of the cavity holding the                     
solute during Polarizable Continuum Model runs.  The cavity                     
is a union of spheres, according to NESFP given in $PCM.                        
The data in this group supplements cavity data given in                         
$PCM.  It is unlikely that users will input anything here,                      
except perhaps a few RIN values. The data given here must                       
be in Angstrom units.                                                           
XE,YE,ZE = arrays giving the coordinates of the spheres.                        
    if NESFP=0, the atomic positions will be used.                              
    if NESFP>0, you must supply NESFP values here.                              
RADII = three tables of values (Angstroms!) are available:                      
        VANDW selects van der Waals radii (default)                             
              This table has radii for atoms                                    
              H,He,  B,C,N,O,F,Ne,   Na,Al,Si,P,S,Cl,Ar,                        
                     K,As,Se,Br,Kr,  Rb,Sb,Te,I,  Cs,Bi                         
              internally tabulated, otherwise give RIN.                         
      = VDWEFP, similar to VANDW, except that radii not                         
              tabulated by VANDW are assigned as 1.60A.                         
              This option is most useful for protein-EFP                        
      = SUAHF, the simplified united atomic radii will be                       
              be used for the array RIN, namely                                 
        H:0.01   C:1.77   N:1.68   O:1.59   P:2.10   S:2.10                     
        For the other elements with Z<16, 1.50 is used.                         
        For the elements with Z>16, 2.30 will be applied.                       
RIN = an array giving the sphere radii. Radii given here                        
      will overwrite the values selected by RADII's tables.                     
      RIN values are multiplied by ALPHA, see just below.                       
      if NESFP=0, the program will look up the internally                       
                  data according to the RADII keyword.                          
      if NESFP>0, give NESFP values.                                            
Example: Suppose the 4th atom in your molecule is Fe, but                       
         all other atoms have van der Waals radii.  You                         
         decide a good guess for Fe is twice the covalent                       
         radius: $PCMCAV RIN(4)=2.33 $END.  Due to ALPHA,                       
         traditionally 1.2, the Fe radius will be 2.796.                        
The source for the van der Waals radii is "The Elements",                       
2nd Ed., John Emsley, Clarendon Press, Oxford, 1991, except                     
for C,N,O where the Pisa group's experience with the best                       
radii for PCM treatment of singly bonded C,N,O atoms is                         
taken.  The radii for a few transition metals are given by                      
A.Bondi, J.Phys.Chem. 68, 441-451(1964).                                        
ALPHA  = an array of scaling factors, for the definition of                     
         the solvent accessible surface.  If only the first                     
         value is given, all radii are scaled by the same                       
         factor.  (default is ALPHA(1)=1.2)                                     
EPSHET = an array of dielectric constants, for each atom                        
         in the heterogeneous CPCM.  The default is to use                      
         the same dielectric for every atom, namely the                         
         value of EPS in $PCM.  (only if IEF=10 or -10).                        
         The default EPSHET(1)=X,X,X,X where EPS=X means                        
         homogeneous CPCM.                                                      

generated on 7/7/2017