$LMOEDA group                (relevant if RUNTYP=EDA)                           
    This group governs the Localized Molecular Orbital                          
Energy Decomposition Analysis, which is capable of more                         
sophisticated treatment of "monomers" than the Morokuma or                      
RVS schemes (see $MOROKM).  For example, the wavefunctions                      
of the monomers may be RHF, ROHF, or UHF, the DFT                               
counterparts of each of these, the MP2 counterparts of each                     
of these, or CCSD and CCSD(T) for RHF and ROHF references.                      
Furthermore, division of the system into "monomers" can                         
involve splitting chemical bond pairs, as the MMULT example                     
below shows.                                                                    
    If one or more monomers are open shell, to be treated                       
by ROHF, use SCFTYP=ROHF in $CONTRL.  Whenever a monomer                        
has an even number of electrons, so that its MMULT=1 below,                     
SCFTYP=ROHF (or UHF) automatically reduces to RHF on that                       
monomer.  Note that open shell monomers sometimes have more                     
than one possible electron occupancy (for example, oxygen                       
atom can fill 3 p orbitals by 4 electrons in various ways),                     
in which case the energy decomposition isn't unique.                            
CMOEDA = a flag with default .TRUE. to request canonical                        
         molecular orbital energy decomposition analysis                        
         (CMOEDA), which gives identical intermolecular                         
         interaction energy terms as LMOEDA, but different                      
         intramolecular electron-electron exchange and                          
         electron-electron repulsion energies.  The                             
         print out is slightly different from LMOEDA.                           
         The 2009 paper describes a general molecular                           
         orbital (i.e. Hartree-Fock) based EDA method                           
         for intermolecular interaction analysis that                           
         is independent of the choice of CMO or any types                       
         of LMO.                                                                
MATOM  = an array giving the number of atoms in each                            
         monomer. Up to ten monomers may be defined.                            
         Your input in $DATA must have all the atoms                            
         in the first monomer defined before the atoms                          
         in the second monomer, before the third                                
         monomer etc.  The sum of the MATOM array must                          
         be equal to the total number in the supermolecule.                     
MCHARG = an array giving the charge of each monomer.                            
         Up to ten monomers may be defined. The sum of                          
         the charges in the monomers must be equal to                           
         the total charge of the supermolecule.                                 
MMULT  = an array giving the multiplicity of each                               
         monomer. Up to ten monomers may be defined.                            
         A positive integer means alpha spin, a negative                        
         integer means beta spin. For example, if an                            
         ethane molecule is separated into two neutral                          
         CH3 groups, MMULT(1)=2,-2 or MMULT(1)=-2,2.                            
SUPBAS = a flag to request Boys and Bernardi style                              
         counterpoise method for correcting basis set                           
         superposition errors.  (default is .TRUE.).                            
         Usually it works well with Hartree-Fock and                            
         MP2 and coupled cluster methods, but less well                         
         with DFT methods due to SCF divergent problems.                        
The paper describing this method is                                             
    P.Su, H.Li  J.Chem.Phys. 131, 014102/1-15(2009)                             
1. scalar relativistic effects can be handled by ECP or                         
MCP, but at present, all electron treatment by RELWFN is                        
not enabled.                                                                    
2. the initial guess should be HCORE, as there is no option                     
at present to read monomer orbitals.                                            

generated on 7/7/2017