$FMOHYB group                (optional, for FMO runs)                           
              (this group was previously known as $FMOLMO)                      
Hybrid orbitals are used to describe bond detachment when                       
dividing a molecule into fragments.  These are the familiar                     
sp3 orbitals for C, plus the 1s core orbital.  One set is                       
given for each basis set used.  The number of basis                             
functions L1 (see below) should match your basis set(s).                        
This group is not required if no detached bonds are                             
present, for example in water clusters, where the FMO                           
boundaries do not detach bonds.  FMO/AFO also does not use                      
$FMOHYB and this group may be omitted.                                          
NAM1 L1 M1                                                                      
I1,1  J1,1  C1,1  C2,1  C3,1 ...  CL1,1                                         
I1,M1 J1,M1 C1,M1 C2,M1 C3,M1 ... CL1,M1                                        
NAM2 L2 M2                                                                      
I2,1  J2,1  C1,1  C2,1  C3,1 ...  CL1,1                                         
I2,M2 J2,M2 C1,M2 C2,M2 C3,M2 ... CL2,M2                                        
where NAM are set names (up to 8 characters long), L1 is                        
the basis set size, M1 is the number of hybrid orbitals in                      
this set.                                                                       
Ci,j are LCAO coefficients (i is AO, j is MO) so it is the                      
transposed matrix of what is usually considered.  Ii,j and                      
Ji,j are bond assignment numbers, defining to which side                        
the corresponding projection operator is added.  Usually                        
one of each pair of I and J is 1, and the other 0.                              
(default: nothing, that is, no detached bonds).                                 
Orbitals to be put into $FMOHYB are provided for many                           
common basis sets (see gamess/tools/fmo/HMO).                                   

generated on 7/7/2017