$EXCORR group             (compatible with CITYP=ORMAS)                         
                                                                                
   This group prepares input data used to run the universal                     
perturbative explicitly correlated basis set completeness                       
correction (PT2R12).  This sequence starts with a GAMESS                        
multireference CI calculation, using ORMAS, and then passes                     
information (basis set, orbitals, density matrix) to the                        
Massively Parallel Quantum Chemistry (MPQC) program.  The                       
latter program's calculation uses R-12 methods to minimize                      
basis set incompleteness errors.                                                
                                                                                
PT2R12  =  PT2R12 basis set incompleteness correction.                          
           Selecting this flag generates ASCII data files                       
           that serve as MPQC's input.                                          
           (DEFAULT = .false.)                                                  
                                                                                
NFRZC   =  number of frozen core orbitals in the PT2R12                         
           basis set incompleteness correction.                                 
           (DEFAULT = NCORE from $CIDET)                                        
                                                                                
NINACT  =  number of inactive orbitals in the PT2R12 basis                      
           set incompleteness correction. (DEFAULT = 0)                         
                                                                                
NCORR   =  number of orbitals to be explicitly correlated.                      
           (DEFAULT = NINACT + NACT from $EXCORR)                               
                                                                                
NFRZV   =  number of frozen valence orbitals in the PT2R12                      
           basis set incompleteness correction.                                 
           (DEFAULT = 0)                                                        
                                                                                
PUNTOL  =  printing tolerance for the second order reduced                      
           density matrix (DEFAULT = 1.00E-11)                                  
                                                                                
                                                                                
The following are used specifically for the MPQC interface                      
to GAMESS.                                                                      
                                                                                
DFBS    =  use density fitting for integral evaluation                          
           Note: recomputed reference energy will be                            
           slightly different.  (DEFAULT = .false.)                             
                                                                                
                                                                                
RUNR12  = compute [2]_R12 correction with MPQC interface.                       
          (DEFAULT = .false.)                                                   
                                                                                
SINGLS  = compute [2]_S correction with MPQC interface.                         
          (DEFAULT = .false.)                                                   
                                                                                
F12EXP  = f12 exponent. (default=1.0D+00)                                       
                                                                                
NTHRDS  = number of threads that are spawned during the                         
          [2]_R12 and/or [2]_S computation. (DEFAULT = 1)                       
                                                                                
===========================================================                     
                                                                                
                                                                                
                                                                                
                                                                                
==========================================================                      

generated on 7/7/2017