$QMEFP group             (relevant for RUNTYP=QMEFPEA)                          
    This run type prints a detailed breakdown of QM/EFP1                        
and EFP1/EFP1 interaction energies, for combined quantum                        
mechanics/effective fragment potential (QM/EFP) systems.                        
The run first performs a gas phase QM calculation, and then                     
in a second stage, includes the explicit EFP1 solvent                           
molecules.  Some methods (any SCFTYP or ground state DFT)                       
permit a a fully self-consistent interaction of the QM and                      
EFP particles.  Otherwise, any QM calculation that supports                     
EFP runs and also generates the QM density matrix may be                        
used to obtain the "method 2" interaction energy.  Certain                      
non-variational runs must therefore select as .TRUE. the                        
appropriate QM density matrix evaluation: see MPPRP in                          
$MP2, TDPRP in $TDDFT, CCPRP in $CCINP, or CCPRPE in $EOM.                      
Note that calculations for which the QM density is not                          
available cannot be analyzed here, although "method 1"                          
energies can be obtained (by RUNTYP=ENERGY) for other                           
cases, such as the triples corrected CC methods.                                
   Very often, this entire input group is omitted, as the                       
inputs are related to restarts.  One very good reason for                       
doing two steps is in case the EFP solvation changes the                        
order of the excited states, so that two different IROOT                        
values must be given to specify the target state.                               
STEP1   is a flag requesting the gas phase step be run,                         
        but note that the EFP particles must be present                         
        in the input file's $EFRAG.                                             
STEP2   is a flag requesting the QM+EFP step be run.                            
        the default for both is .TRUE. so that the full                         
        results are obtained in a single run.                                   
In case STEP1 is .FALSE., three restart data (which may be                      
found in the PUNCH output file) must be given for the                           
second step:                                                                    
STOTAL  total QM energy, without EFP molecules                                  
EMULT   expectation value of the QM/EFP electrostatics                          
        for the isolated solute.                                                
EREM    expectation value of the QM/EFP remainder term,                         
        which is largely exchange repulsion, for the                            
        isolated solute.                                                        
Those QM methods which are not based on fully self-                             
consistent solutions of the QM/EFP interaction Hamiltonian                      
(namely TDDFT, CIS, MP2, CCSD, EOM-CCSD) provide results                        
which include the EFP's perturbation by the correlated                          
density, and/or a particular excited state's density.  This                     
approach is termed "Method 2" in the following references:                      
1. P.Arora, L.V.Slipchenko, S.P.Webb, A.DeFusco, M.S.Gordon                     
   J.Phys.Chem.A 114, 6742-6750(2010)                                           
2. A.DeFusco, J.Ivanic, M.W.Schmidt, M.S.Gordon                                 
   J.Phys.Chem.A 115, 4574-4582(2011)                                           

generated on 7/7/2017