$FMOEFP group                    (optional, for FMO runs)
 
 
This group is used to specify some parameters for FMO/EFP
including interaction energy analysis (IEA) of solute-
solvent interactions.
 
NLEVEL = chooses the physical model of FMO/EFP,
       = 0: do not use EFP even if they are defined in
            the input file.
       = 1: subsystem-specific FMO/EFP (T. Nagata et al.,
            J.Chem.Phys. 134, 034110, 2011)
       = 2: monomer-concerted FMO/EFP (T. Nagata et al.,
            J. Phys. Chem. A, 116, 9088-9099, 2012).
Default: 1 if any EFP is present, and 0 otherwise.
 
NLEVEL=2 is an approximation to NLEVEL=1.  Subsystem-
specific means that the EFP polarization is evaluated for
each monomer and dimer separately.  Monomer-concerted means
that the polarization is evaluated once for the total
electrostatic field of all FMO (and EFP) fragments (i.e.,
monomers).  The monomer-concerted treatment is somewhat
like FMO/PCM[1], where EFP is treated analogously to PCM in
the way of doing it once for the total field.  Then the
induced dipoles on EFP are fixed and used to evalute the
polarization energy of FMO dimers.
 
IEACAL = controls IEA runs
       =  0: do not do IEA (default)
       = -1: original version (JPC-A 116,9088(2012))
       =  1: run IEA (newer version)
       IEACAL=-1 and 1 differ only for IEA with IEABDY=2,
       in the dimer polarization terms (factor of 2).
 
ITRLVL = extract polarization contributions in IEA
       = 0: do usual SCC iterations (default)
       = 1: extract ES0 contributions using free state
            densities
       = 2: calculate ES using densities of the solute
            (PL?) state
 
IEABDY = do IEA up to n-mers, for example, IEABDY=2 means
         do IEA up to dimers in FMO.  (default=2)
 
NPRIEA = bit-additive print-out options for IEA
       = 0: no additional print-out (default)
       = 1: print contribution of all EFPs to each FMO
       = 2: print contribution of all EFPs to each FMO atom
       = 4: print individual FMO fragments/EFP fragments
       = 8: print contributions for EFP points/FMO atoms
 
IPFMO = an array of the size of the number of FMO
        fragments, giving a list of FMO fragments
        for which IEA is done.
        Default: 1, 2, 3, ... (all FMO fragments)
 
IPEFP = an array of the size of the number of EFP
        fragments, giving a list of EFP fragments
        for which IEA is done.
        Default: 1, 2, 3, ... (all EFP fragments)
 
==========================================================
 
 
 
 
 
==========================================================