$DCCORR, without nuclear gradients.  Dynamic and static                         
polarizabilities (but no hyperpolarizabilities) based on                        
DC-HF are available by specifying RUNTYP=TDHF (not TDHFX).                      
    The initial guess is given by a density matrix, not                         
orbitals.  The only available options are GUESS=HUCKEL,                         
HCORE, HUCSUB, DMREAD, and MOREAD (the latter means                             
orbitals for the entire system).                                                
    For a review paper on Divide-and-Conquer in GAMESS:                         
        M.Kobayashi, H.Nakai                                                    
          in Linear-Scaling Techniques in Computational                         
          Chemistry and Physics: Methods and Applications                       
          (Springer), Chap. 5 (2011)                                            
    For more information on the DC-SCF method, see                              
        W.Yang, T.-S.Lee                                                        
          J.Chem.Phys. 103, 5674-5678(1995)                                     
        T.Akama, M.Kobayashi, H.Nakai                                           
          J.Comput.Chem. 28, 2003-2012(2007)                                    
        T.Akama, A.Fujii, M.Kobayashi, H.Nakai                                  
          Mol.Phys. 105, 2799-2804(2007)                                        
        T.Akama, M.Kobayashi, H.Nakai                                           
          Int.J.Quant.Chem. 109, 2706-2713(2009)                                
        M.Kobayashi, T.Yoshikawa, H.Nakai                                       
          Chem.Phys.Lett. 500, 172-177(2010) [open-shell]                       
        M.Kobayashi, T.Kunisada, T.Akama, D.Sakura, H.Nakai                     
          J.Chem.Phys. 134, 034105/1-11(2011) [gradient]                        
    For more information on DC-MP2 and DC-CC, see                               
        M.Kobayashi, Y.Imamura, H.Nakai                                         
          J.Chem.Phys. 127, 074103/1-7(2007)                                    
        M.Kobayashi, H.Nakai                                                    
          J.Chem.Phys. 129, 044103/1-9(2008)                                    
        M.Kobayashi, H.Nakai                                                    
          J.Chem.Phys. 131, 114108/1-9(2009)                                    
        M.Kobayashi, H.Nakai                                                    
          Int.J.Quant.Chem. 109, 2227-2237(2009)                                
    For more information on DC-TDHF polarizability, see                         
        T.Touma, M.Kobayashi, H.Nakai                                           
          Chem.Phys.Lett. 485, 247-252(2010)                                    
    Of course, the trick to methods that divide up a large                      
problem into small ones is to control the errors that                           
result.  A simple way to set up a DC-MP2 calculation is                         
with atomic partitions:                                                         
 $contrl scftyp=rhf mplevl=2 runtyp=energy $end                                 
 $system mwords=25 $end                                                         
 $scf    dirscf=.true. $end                                                     
 $dandc  dcflg=.true. subtyp=atom bufrad=8.0 $end                               
 $dccorr dodccr=.true. rbufcr=5.0 $end                                          
 $guess  guess=hucsub $end  (if DC-SCF is used)                                 
This leads to as many subsystems as there are atoms, with                       
the buffer region around the central atom being defined by                      
a radius.  This input recognizes that exchange effects in                       
Hartree-Fock are longer range than correlation, and thus                        
uses dual level radii.  It may be reasonable to simply do a                     
conventional and thus fully accurate SCF computation by                         
DCFLG=.FALSE., obtaining only the MP2 correlation energy by                     
the divide and conquer method.  Faster run times may result                     
from other partitionings, such as manually dividing a                           
protein into subsystems containing a single amino acid.                         
DCFLG =        flag to activate DC-SCF calculation.                             
  Note:  If you want to treat only the correlated MP2/CC                        
         procedure in the DC manner, after a standard HF                        
         calculation, this option may be set to .FALSE.                         
SUBTYP =        chooses a method to construct disjoint                          
                subsystems (central region).                                    
       = ATOM   individual atom is 1 subsystem.                                 
                (default if NSUBS=0 or not given)                               
       = MANUAL manually selects using NSUBS and LBSUBS                         
                keywords. (default if NSUBS>=1)                                 
       = CARD   reads from card. $SUBSCF is used for SCF                        
                and $SUBCOR for MP2/CC calculation.                             
       = AUTO   constructs subsystems automatically by                          
                dividing total system by cubic grid.                            
                Grid size can be set by SUBLNG.                                 
       = AUTBND considers bond strength after AUTO.                             
NSUBS  = number of subsystems when SUBTYP=MANUAL.                               
LBSUBS = an array assigning atoms to subsystems.                                
         The style is the same as INDAT keyword in $FMO.                        
         Two styles are supported (the choice is made based                     
         on LBSUBS(1): if it is nonzero, choice (a) is                          
         taken, otherwise LBSUBS(1) is ignored and choice                       
         (b) is taken):                                                         
         a) LBSUBS(i)=m assigns atom i is to subsystem m.                       
            LBSUBS(i) must be given for each atom.                              
         b) the style is                                                        
            a1 a2 ... ak 0                                                      
            b1 b2 ... bm 0                                                      
            Elements a1...ak are assigned to subsystem 1,                       
            then b1...bm are assigned to subsystem 2,etc.                       
            An element is one of the following:                                 
                I    or   I -J                                                  
            where I means atom I, and a pair I,-J means                         
            the range of atoms I-J.  There must be no space                     
            after the "-"!                                                      
         LBSUBS(1)=1,1,1,2,2,1 is equivalent to                                 
         LBSUBS(1)=0, 1,-3,6,0, 4,5,0                                           
         Both assign atoms 1,2,3 and 6 to subsystem 1,                          
         and 4,5 to subsystem 2.                                                
SUBLNG = grid length of cube used in SUBTYP=AUTO or AUTBND.                     
         This value should be in the unit given by UNITS                        
         keyword in $CONTRL.  (default=2.0 Angstroms).                          
BUFTYP = chooses a method to construct buffer region.                           
       = RADIUS selects atoms included in spheres centered                      
                at atoms in the central region (default).                       
                The radius is given by BUFRAD keyword for                       
                DC-SCF and by the RBUFCR keyword in $DCCORR                     
                for DC-MP2/CC.                                                  
       = RADSUB selects subsystems containing one or more                       
                atom(s) which is included in spheres                            
                centered at atoms in the central region.                        
                This selection can avoid cutting bonds                          
                within each subsystem.                                          
       = CARD   reads from $SUBSCF or $SUBCOR card.                             
                Only available when SUBTYP=CARD.                                
BUFRAD = buffer radius in DC-SCF calculation. This value                        
         should be in the units given by UNITS keyword in                       
         $CONTRL (default=5.0 Angstroms).                                       
FRBETA = inverse temperature parameter of Fermi function                        
         used in DC-SCF procedure in a.u. (default=200.0)                       
         Reducing this value may improve SCF convergence                        
         but may obtain worse total energy.                                     
MXITDC = maximum number of iteration cycles for determining                     
         Fermi level (default=100). Usually, you need not                       
         care about this keyword.                                               
FTOL   =   Fermi function cutoff factor (default=15.0).                         
       = p The value of Fermi function less than 10**(-p)                       
           is considered as 0. The value greater than                           
           [1 - 10**(-p)] is considered as 1.                                   
NDCPRT =    DC print-out option which is the sum of                             
            followings (default=0).                                             
       = +1 not used (reserved).                                                
       = +2 prints density matrix ($DM section) on punch.                       
       = +4 prints energy corresponding to each subsystem.                      
            Gives correct energy only in HF calculation.                        
       = +8 prints orbitals in each subsystem.                                  
IORBD  =   selects molecular orbital in total system whose                      
           electron density is to be computed.                                  
           Print format is given in $ELDENS.                                    
       = -1, -2, ...  correspond to HOMO, HOMO-1, ...                           
       = 1, 2, ...    correspond to LUMO, LUMO+1, ...                           
       = 0            no calculation (default).                                 
In the DC-SCF procedure, the available SCF acceleration                         
techniques are DIIS, DAMP, EXTRAP as well as DC-DIIS and                        
VFON which are specific to the DC-SCF.  In DC-SCF                               
calculation, only DIIS is used by default.  DC-DIIS                             
(DIIDCF=.TRUE.) is not normally needed for convergence.                         
The following keywords control (DC-)DIIS convergence:                           
DIITYP =        selects the error vector used in the                            
                standard DIIS extrapolation                                     
       = FDS    Pulay's modified DIIS (e=FDS-SDF). Although                     
                this type of error vector behaves well in                       
                standard SCF, it may not for DC-SCF.                            
       = DELTAF Pulay's original DIIS (e[i]=F[i]-F[i-1]),                       
                or so-called Anderson mixing (default).                         
DIIQTR = .TRUE.  uses orthogonal basis (in entire system)                       
                 for DIIS extrapolation.  Normally, this                        
                 does not make sense in DC-SCF run.                             
         .FALSE. uses atomic basis function for DIIS                            
                 extrapolation (default).                                       
EXTDII = energy error threshold in absolute value for                           
         exiting DIIS (default=0.0).                                            
PEXDII = percentage threshold of energy error change for                        
         exiting DIIS (default=1.0). PEXDII is                                  
         preferential to EXTDII.                                                
DIIDCF = a flag to activate DC-DIIS interpolation                               
ETHRDC = energy error threshold for initiating DC-DIIS.                         
         Increasing ETHRDC forces DC-DIIS on sooner                             
         (default = 1.D-4 if DIIDCF=.TRUE.).                                    
The following keywords control the convergence acceleration                     
based on the varying fractional occupation number (VFON).                       
The final electronic temperature is given by FRBETA.                            
FONTYP =        selects the variation pattern of electronic                     
                temperature (beta) in SCF iteration                             
       = DIIER  logarithmic variation with respect to DIIS                      
       = NONE   no variation (default).                                         
BETINI = initial beta value in a.u.                                             
         (default = FRBETA/4 for FONTYP=DIIER).                                 
FONSTA = threshold to start variation of beta                                   
         (default=1.0 for FONTYP=DIIER).                                        
FONEND = threshold to stop variation of beta                                    
         (default=1.D-4 for FONTYP=DIIER).                                      
When FONTYP=DIIER, the beta value used in the iteration                         
(of which the DIIS error is DIISer) is the following:                           
     beta = BETINI [for DIISER>FONSTA]                                          
          = FRBETA [for DIISER<=FONEND]                                         
          = FRBETA + C_FON * Log(DIISer/FONEND) [otherwise]                     
where (C_FON = (BETINI-FRBETA) / Log(FONSTA/FONEND)                             
Option for the type of nuclear gradient:                                        
NDCGRD =   selects the DC-SCF gradient implementation                           
        = 0 use a formula proposed by Yang and Lee in 1995                      
        = 1 use a formula proposed by Kobayashi et al. in                       
          2011 (default)                                                        
Next are options for printing density of states (DOS).                          
DOSITV = Interval between plot points in Hartree. The                           
         default is zero,meaning no DOS print-out. If                           
         you print out DOS, DOSITV=0.05 may be sufficient.                      
DOSRGL = Left end of the plot range in Hartree.                                 
DOSRGR = Right end of the plot range in Hartree.                                
BDOS   = Inverse temperature parameter (beta) for                               
         distributing states. This value should not be                          
         given because it is set to be equivalent to FRBETA                     
         in $DANDC by default.                                                  

generated on 7/7/2017