$LOCAL group      (relevant if LOCAL=RUEDNBRG or BOYS)                          
                           (relevant if LOCAL=POP or SVD)                       
    This group allows input of additional data to control                       
the localization methods.  If no input is provided, the                         
valence orbitals will be localized as much as possible,                         
while still leaving the wavefunction invariant.  There are                      
many specialized options for Localized Charge Distribution                      
analysis, and for EFP generation.                                               
    LOCAL=RUEDENBRG, BOYS, and POP all work by sequences of                     
two by two Jacobi rotations.  This needs iteration control,                     
and permits fine tuning of the orbital pairs rotated,                           
leading to keywords such as SYMLOC and MOIN/MOOUT below.                        
    LOCAL=SVD does a direct projection of the RHF, ROHF, or                     
MCSCF orbitals onto the basis set of each atom, taking in                       
turn atoms one by one, with a symmetric orthogonalization                       
between atoms at the end.  Consequently, many keywords here                     
pertaining to iteration control and to various orbital                          
restrictions (MOIN, MOOUT, SYMLOC, etc) don't pertain to                        
N.B.  Since Boys localization needs the dipole integrals,                       
      do not turn off dipole moment calculation in $ELMOM.                      
MAXLOC = maximum number of localization cycles.  This                           
         applies to BOYS or POP methods only.  If the                           
         localization fails to converge, a different                            
         order of 2x2 pairwise rotations will be tried.                         
CVGLOC = convergence criterion.  The default provides                           
         LMO coefficients accurate to 6 figures.                                
SYMLOC = a flag to restrict localization so that orbitals                       
         of different symmetry types are not mixed.  This                       
         option is not supported in all possible point                          
         groups.  The purpose of this option is to give a                       
         better choice for the starting orbitals for GVB-PP                     
         or MCSCF runs, without destroying the orbital's                        
         symmetry.  This option is compatible with each of                      
         the 3 methods of selecting the orbitals to be                          
         included.  If chosen in a run requesting VVOS (see                     
         $SCF), occupied and virtual orbitals will also not                     
         be permitted to mix in a localization of these two                     
         separate orbital spaces. (default=.FALSE.)                             
ORIENT = a flag to request orientation of the localized                         
         orbitals for bond-order analysis.  After the                           
         localization, the orbitals on each atom are                            
         rotated only among themselves, in order to direct                      
         the orbitals towards neighboring atom's orbitals,                      
         to which they are bonded.  The density matrix,                         
         or bond-order matrix, of these Oriented LMOs is                        
         readily interpreted as atomic populations and                          
         bond orders.  This option can only be used for                         
         LOCAL=RUEDNBRG when SCFTYP=MCSCF, or if LOCAL=SVD.                     
EXTLOC = options to localize external orbitals, above the                       
         valence MBS orbital space (SVD and ATMNOS), and                        
         to control internal orbital localization (SPLITxx                      
         keywords), in the valence minimal basis space.                         
       = NONE    (default)                                                      
       = SVD     Forms the SVD quasi-atomic external                            
                 orbitals using an SVD with respect to the                      
                 accurate atomic minimal basis functions.                       
                 The localization of all internal orbitals                      
                 means that ORMAS wavefunctions are not                         
                 left invariant, nor are full spaces which                      
                 are not full valence type.                                     
       = ATMNOS  Performs the EXTLOC=SVD option, and then                       
                 forms the ordered external orbitals using                      
                 exchange integrals.                                            
       = SPLITQA Performs the EXTLOC=SVD and EXTLOC=ATMNOS                      
                 options, and then, form split-localized                        
                 orbitals in the internal orbital space,                        
                 preserving ORMAS subspaces when doing the                      
                 latter step.                                                   
           The next two skip localization in the external                       
           space, which saves time, for cases where only                        
           localization of internal orbitals is needed:                         
       = SPLITQ2 Forms the split-localized orbitals in the                      
                 internal orbital space, preserving any                         
                 ORMAS subspaces (wavefunction will be left                     
       = SPLITQ3 Forms the split-localized orbitals in the                      
                 internal orbital space, but these split-                       
                 localized orbitals do not preserve the                         
                 ORMAS wavefunction.  In other words, the                       
                 split-localization treats the calculation                      
                 as if it had a single united active space.                     
PRTLOC = a flag to control supplemental printout.  The                          
         extra output is the rotation matrix to the                             
         localized orbitals, and, for the Boys method,                          
         the orbital centroids, for the Ruedenberg                              
         method, the coulomb and exchange matrices,                             
         for the population method, atomic populations.                         
 ----- The following keywords select the orbitals which                         
       are to be included in the localization.  You may                         
       select from FCORE, NOUTA/NOUTB, or NINA/NINB,                            
       but may choose only one of these three groups.                           
       These options do not pertain to LOCAL=SVD:                               
FCORE  = flag to freeze all the chemical core orbitals                          
         present.   All the valence orbitals will be                            
         localized.  You must explicitly turn this                              
         option off to choose one of the other two                              
         orbital selection options.  (default=.TRUE.)                           
                       * * *                                                    
NOUTA  = number of alpha orbitals to hold fixed in the                          
         localization.  (default=0)                                             
MOOUTA = an array of NOUTA elements giving the numbers of                       
         the orbitals to hold fixed.  For example, the                          
         input NOUTA=2 MOOUTA(1)=8,13 will freeze only                          
         orbitals 8 and 13.  You must enter all the                             
         orbitals you want to freeze, including any cores.                      
         This variable has nothing to do with cows.                             
NOUTB =  number of beta orbitals to hold fixed in -UHF-                         
         localizations.  (default=0)                                            
MOOUTB = same as MOOUTA, except that it applies to the                          
         beta orbitals, in -UHF- wavefunctions only.                            
                       * * *                                                    
NINA   = number of alpha orbitals which are to be                               
         included in the localization.  (default=0)                             
MOINA  = an array of NINA elements giving the numbers of                        
         the orbitals to be included in the localization.                       
         Any orbitals not mentioned will be frozen.                             
NINB   = number of -UHF- beta MOs in the localization.                          
MOINB  = same as MOINA, except that it applies to the                           
         beta orbitals, in -UHF- wavefunctions only.                            
ORMFUL = this flag is relevant only to CISTEP=ORMAS MCSCF                       
         localizations.  By default, the localization is                        
         restricted such that the multiple active spaces                        
         are not mixed, leaving the total wavefunction                          
         invariant.  It may be used to localize within the                      
         full range of active MOs.  (Default is .FALSE.)                        
----- The following keywords are used for the localized                         
      charge distribution (LCD), a decomposition scheme for                     
      the energy, or multipole moments, or the first                            
      polarizability.  See also LOCHYP in $FFCALC for the                       
      decomposition of hyperpolarizabilities.                                   
EDCOMP = flag to turn on LCD energy decomposition.                              
         Note that this method is currently implemented                         
         for SCFTYP=RHF and ROHF and LOCAL=RUEDNBRG only.                       
         The SCF LCD forces all orbitals to be localized,                       
         overriding input on the previous page.  See also                       
         LMOMP2 in the $MP2 input.  (default = .FALSE.)                         
MOIDON = flag to turn on LMO identification and subsequent                      
         LMO reordering, and assign nuclear LCD automat-                        
         ically.  (default = .FALSE.)                                           
DIPDCM = flag for LCD molecular dipole decomposition.                           
         (default = .FALSE.)                                                    
QADDCM = flag for LCD molecular quadrupole decomposition.                       
         (default = .FALSE.)                                                    
POLDCM = flag to compute the static alpha polarizability,                       
         and its decomposition in terms of LCDs.                                
         LMO dipole polarizabilities are the polarizability                     
         term in the EFP model.                                                 
         The computation is done analytically, for SCFTYP                       
         of RHF or ROHF, but must be done numerically for                       
         their DFT counterparts (choose one of POLNUM or                        
         POLAPP).  No other correlation method makes sense,                     
         since the point of this keyword is a decomposition                     
         over localized orbitals.                                               
         LOCAL may be BOYS or RUEDNBRG.                                         
         See also LOCHYP in $FFCALC for a similar breakdown                     
         of static beta and gamma hyperpolarizabilities.                        
         Default=.FALSE., except that RUNTYP=MAKEFP turns                       
         this computation on, automatically.                                    
POLNUM = flag to force numerical rather than analytical                         
         calculation of the polarizabilities.  This may be                      
         much faster for larger molecules.  The numerical                       
         polarizabilities of bonds in or around aromatic                        
         rings sometimes are unphysical. (default=.FALSE.)                      
         See D.R.Garmer, W.J.Stevens                                            
             J.Phys.Chem. 93, 8263-8270(1989).                                  
         This keyword cannot be used with POLDYN or POLAPP.                     
POLAPP = flag to force calculation of the polarizabilities                      
         using a perturbation theory expression.  This may                      
         be useful in larger molecules. (default=.FALSE.)                       
         See R.M. Minikis, V. Kairys, J.H. Jensen                               
             J.Phys.Chem.A 105, 3829-3837(2001)                                 
         Quality of the results is not as good as POLNUM!                       
         This keyword cannot be used with POLDYN or POLNUM.                     
POLANG = flag to choose units of localized polarizability                       
         output. The default is Angstroms**3, while false                       
         will give Bohr**3.  (default=.TRUE.)                                   
ZDO    = flag for LCD analysis of a composite wavefunction,                     
         given in a $VEC input of a van der Waals complex,                      
         using the zero differential overlap approximation.                     
         The MOs are not orthonormalized and the inter-                         
         molecular electron exchange energy is neglected.                       
         Also, the molecular overlap matrix is printed                          
         out.  This is a very specialized option.                               
         (default = .FALSE.)                                                    
----- The following keywords can be used to define the                          
      nuclear part of an LCD.  They are usually used to                         
      rectify mistakes in the automatic definition                              
      made when MOIDON=.TRUE.  The index defining the                           
      LMO number then refers to the reordered list of LMOs.                     
NMOIJ  = array giving the number of nuclei assigned to a                        
         particular LMO.                                                        
IJMO   = is an array of pairs of indices (I,J), giving                          
         the row (nucleus I) and column (orbital J)                             
         index of the entries in ZIJ and MOIJ.                                  
MOIJ   = arrays of integers K, assigning nucleus K as the                       
         site of the Ith charge of LCD J.                                       
ZIJ    = array of floating point numbers assigning a                            
         charge to the Ith charge of LCD J.                                     
IPROT  = array of integers K, defining nucleus K as a                           
DEPRNT = a flag for additional decomposition printing,                          
         such as pair contributions to various energy                           
         terms, and centroids of the Ruedenberg orbitals.                       
         (default = .FALSE.)                                                    
----- The following keywords are used to build large EFPs                       
      from several RUNTYP=MAKEFP runs on smaller molecular                      
      fragments, by excluding common regions of overlap.                        
      For example, an EFP for n-octanol can be build from                       
      two MAKEFP runs, on n-pentane and n-pentanol,                             
      by excluding operlapping regions shown in brackets                        
      from the two EFPs.  See J.Phys.Chem.A 105, 3829-3837,                     
      (2001) for more information.                                              
NOPATM = array of atoms that define an area to be excluded                      
         from a DMA ($STONE) during a RUNTYP=MAKEFP run.                        
         All atomic centers specified, and the midpoints                        
         of any bonds to them, are excluded as expansion                        
         points.  The density due to all LMOs primarily                         
         centered on these atoms are excluded from the DMA                      
         (see also KMIDPT).  Furthermore, polarizability                        
         tensors for these LMOs are excluded.                                   
KPOINT = array of "boundary atoms", those atoms that are                        
         covalently bonded to the atoms given in NOATM.                         
KMIDPT = flag to indicate whether the density due to bond                       
         LMOs (and associated expansion points) between                         
         the NOPATM atoms and the KPOINT atoms are to be                        
         included in the DMA.  (default = .TRUE.)                               
NODENS = an array that specifies the atoms for which the                        
         associated electronic density will be removed                          
         before the multipole expansion.  This provides an                      
         EFP with net integer charge. (P.A.Molina, H.Li,                        
         J.H.Jensen J.Comput.Chem.  24, 1972-1979(2003).                        
The following keywords relate to the computation of                             
imaginary frequency dynamic polarizabilities.  This is                          
useful in the development of the dispersion energy formula                      
in the EFP2 model, but may also be computed separately, if                      
POLDYN = a flag to compute imaginary frequency dependent                        
         dynamic polarizabilities (alpha), by analytic                          
         means.  Available only for uncorrelated RHF.                           
         (default=.FALSE., but .TRUE. if RUNTYP=MAKEFP)                         
NDPFRQ = number of imaginary frequencies to compute.                            
         Default=1 for most runs, but=12 if RUNTYP=MAKEFP.                      
DPFREQ = an array of imaginary frequencies to be used,                          
         entered as real numbers (absolute values).  The                        
         default=0.0 for most runs, which is silly, because                     
         this just computes the normal static dipole                            
         polarizability!  For RUNTYP=MAKEFP, the program                        
         uses 12 internally stored values, which serve as                       
         the roots for a Gauss-Legendre quadrature to                           
         extract the C6 dispersion coefficients.  Given in                      
         atomic units.                                                          
For more information, see                                                       
    I.Adamovic, M.S.Gordon  Mol.Phys. 103, 379-387(2005).                       
            * * * * * * * * * * * * * * * * * *                                 
            For hints about localizations, and                                  
            the LCD energy decomposition, see                                   
            the 'further information' section.                                  
            * * * * * * * * * * * * * * * * * *                                 

generated on 7/7/2017