$SCFMI group          (optional, relevant if SCFTYP=RHF)                        
    The Self Consistent Field for Molecular Interactions                        
(SCF-MI) method is a modification of the usual Roothaan                         
equations that avoids basis set superposition error (BSSE)                      
in intermolecular interaction calculations, by expanding                        
each monomer's orbitals using only its own basis set.                           
Thus, the resulting orbitals are not orthogonal.  The                           
presence of a $SCFMI group in the input triggers the use                        
of this option.                                                                 
    The implementation is limited to ten monomers, treated                      
at the RHF level.  The energy, gradient, and therefore                          
semi-numerical hessian are available.  The SCF step may be                      
run in direct SCF mode, and parallel calculation is also                        
enabled.  The calculation must use Cartesian Gaussian AOs                       
only, not spherical harmonics.  The SCF-MI driver differs                       
from normal RHF calculations, so not all converger methods                      
are available.  Finally, this option is not compatible with                     
electron correlation treatments (DFT, MP2, CI, or CC).                          
    The first 3 parameters must be given.  All atoms of a                       
fragment must appear consecutively in $DATA.                                    
NFRAGS    = number of distinct fragments present.  Both                         
            the supermolecule and its constituent monomers                      
            must be well described as closed shells by RHF                      
NF        = an array containing the number of doubly                            
            MOs for each fragment.                                              
MF        = an array containing the number of atomic basis                      
            functions located on each fragment.                                 
ITER      = maximum number of SCF-MI cycles, overriding                         
            the usual MAXIT value.  (default is 50).                            
DTOL      = SCF-MI density convergence criteria.                                
            (default is 1.0d-10)                                                
ALPHA     = possible level shift parameter.                                     
            (default is 0.0, meaning shifting is not used)                      
DIISON    = a flag to active the DIIS convergence.                              
            (default is .TRUE.)                                                 
MXDIIS    = the maximum number of previous effective Fock                       
            overlap matrices to be used in DIIS                                 
DIISTL    = the density change value at which DIIS starts.                      
A Huckel guess is localized by the Boys procedure onto each                     
fragment to provide starting orbitals for each:                                 
ITLOC     = maximum number of iteration in the localization                     
            step (Default is 50)                                                
CNVLOC    = convergence parameter for the localization.                         
            (default is .01).                                                   
IOPT      =   prints additional debug information.                              
          = 0 standard outout (default)                                         
          = 1 print for each SCF-MI cycle MOs, overlap                          
              between the MOs, CPU times.                                       
          = 2 print some extra informations in secular                          
              systems solution.                                                 
   "Modification of Roothan Equations to exclude BSSE                           
       from Molecular Interaction calculations"                                 
    E. Gianinetti, M. Raimondi, E. Tornaghi                                     
    Int. J. Quantum Chem. 60, 157-166 (1996)                                    
   "Implementation of Gradient optimization algorithms                          
     and Force Constant computations in BSSE-free direct                        
     and conventional SCF approaches"                                           
A. Famulari, E. Gianinetti, M. Raimondi, M. Sironi                              
    Int. J. Quantum Chem. 69, 151-158 (1997)                                    

generated on 7/7/2017