$CONTRL group                    (note:  only one "oh"!)                        
This group specifies the type of wavefunction, the type of                      
calculation, use of core potentials, spherical harmonics,                       
coordinate choices, and similar fundamental job options.                        
Because this is a very long input group, here is a short                        
list of its most important keywords:                                            
   SCFTYP, MPLEVL, CITYP, CCTYP, DFTTYP, TDDFT                                  
   RUNTYP, ICHARG, MULT, RELWFN/PP, NZVAR, ISPHER                               
SCFTYP             specifies the self-consistent field                          
                   wavefunction.  You may choose from                           
       = RHF       Restricted Hartree Fock calculation                          
       = UHF       Unrestricted Hartree Fock calculation                        
       = ROHF      Restricted open shell Hartree-Fock.                          
                   (high spin, see GVB for low spin)                            
       = GVB       Generalized valence bond wavefunction,                       
                   or low spin ROHF. (needs $SCF input)                         
       = MCSCF     Multiconfigurational SCF wavefunction                        
                   (this requires $DET or $DRT input)                           
       = NONE      indicates a single point computation,                        
                   rereading a converged SCF function.                          
                   This option requires that you select                         
                   CITYP=ALDET, ORMAS, FSOCI, GENCI, or                         
                   GUGA, requesting only RUNTYP=ENERGY or                       
                   TRANSITN, and using GUESS=MOREAD.                            
The treatment of electron correlation for the above SCF                         
wavefunctions is controlled by the keywords DFTTYP, VBTYP,                      
MPLEVL, CITYP, and CCTYP contained in this group.  No more                      
than one of these may be chosen in a single run (except as                      
part of RUNTYP=SURFACE).  Scalar relativistic effects may                       
be incorporated using RELWFN for any of these wavefunction                      
choices, correlated or not.                                                     
DFTTYP = NONE      ab initio computation (default)                              
       = XXXXXX    perform density functional theory run,                       
                   using the functional specified.  Many                        
                   choices for XXXXXX are listed in the                         
                   $DFT and $TDDFT input groups.                                
TDDFT  = NONE      no excited states (default)                                  
       = EXCITE    generate time-dependent DFT excitation                       
                   energies, using the DFTTYP= functional,                      
                   for RHF or UHF references.  Analytic                         
                   nuclear gradients are available for RHF.                     
                   See $TDDFT.                                                  
       = SPNFLP    spin-flip TD-DFT, for either UHF or ROHF                     
                   references.  Nuclear gradients and                           
                   solvent effects are coded. See $TDDFT.                       
       = POL       (hyper)polarizability calculation, for                       
                   RHF only.  See $TDDFT.                                       
                        * * * * *                                               
VBTYP  = NONE      no valence bond calculation (default)                        
       = VB2000    use the VB2000 program to generate VB                        
                   wavefunctions, for SCFTYP=RHF or ROHF.                       
                   Analytic nuclear gradients are not                           
                   available. A $VB2000 input group is                          
                   required.  See                                               
                   for info about $VB2000, and see also                         
                        * * * * *                                               
MPLEVL =           chooses Moller-Plesset perturbation                          
                   theory level, after the SCF.  See $MP2,                      
                   or $MRMP for MCSCF.                                          
       = 0         skip the MP computation (default)                            
       = 2         perform second order energy correction.                      
MP2 (a.k.a. MBPT(2)) is implemented for RHF, UHF, ROHF, and                     
MCSCF wavefunctions, but not GVB.  Gradients are available                      
for RHF, UHF, or ROHF based MP2, but for MCSCF, you must                        
choose numerical derivatives to use any RUNTYP other than                       
ENERGY, TRUDGE, SURFACE, or FFIELD.                                             
                        * * * * *                                               
CITYP  =           chooses CI computation after the SCF,                        
                   for any SCFTYP except UHF.                                   
       = NONE      skips the CI. (default)                                      
       = CIS       single excitations from a SCFTYP=RHF                         
                   reference, only.  This is for excited                        
                   states, with analytic nuclear gradients                      
                   available.  See the $CIS input group.                        
       = SFCIS     spin-flip style CIS, see $CIS input.                         
       = ALDET     runs the Ames Laboratory determinant                         
                   full CI package, requiring $CIDET.                           
       = ORMAS     runs an Occupation Restricted Multiple                       
                   Active Space determinant CI.  The input                      
                   is $CIDET and $ORMAS.                                        
       = FSOCI     runs a full second order CI using                            
                   determinants, see $CIDET and $SODET.                         
       = GENCI     runs a determinant CI program that                           
                   permits arbitrary specification of                           
                   the determinants, requiring $CIGEN.                          
       = GUGA      runs the Unitary Group CI package,                           
                   which requires $CIDRT input. Analytic                        
                   gradients are available only for RHF,                        
                   so for other SCFTYPs, you may choose                         
                   only RUNTYP=ENERGY, TRUDGE, SURFACE,                         
                   FFIELD, TRANSITN.                                            
PMTD1  = For CITYP=ALDET or ORMAS, or for these two CI                          
         steps in MCSCF runs, for EFP solvent calculations,                     
         this flag enables use of "polarization method 1"                       
         for the effective fragments.  See also FSTATE                          
         in $CIDET or $DET                                                      
       = .TRUE.  The EFP dipoles will not be re-polarized                       
                 to the CITYP wavefunction (default)                            
       = .FALSE. The EFP dipoles will be re-polarized                           
                 to the CITYP wavefunction                                      
                        * * * * *                                               
CCTYP   chooses a Coupled-Cluster (CC calculation for the                       
        ground state and, optionally, Equation of Motion                        
        Coupled-Cluster (EOMCC) computation for excited                         
        states, both performed after the SCF (RHF or ROHF).                     
        See also $CCINP and $EOMINP.                                            
        Only CCSD and CCSD(T) for RHF can run in parallel.                      
        For ROHF, you may choose only CCSD and CR-CCL.                          
       = NONE      skips CC computation (default).                              
       = LCCD      perform a coupled-cluster calculation                        
                   using the linearized coupled-cluster                         
                   method with double excitations.                              
       = CCD       perform a CC calculation using the                           
                   coupled-cluster method with doubles.                         
       = CCSD      perform a CC calculation with both                           
                   single and double excitations.                               
       = CCSD(T)   in addition to CCSD, the non-iterative                       
                   triples corrections are computed, giving                     
                   standard CCSD[T] and CCSD(T) energies.                       
       = R-CC      in addition to all CCSD(T) calculations,                     
                   compute the renormalized R-CCSD[T] and                       
                   R-CCSD(T) energies.                                          
       = CR-CC     in addition to all R-CC calculations,                        
                   the completely renormalized CR-CCSD[T]                       
                   and CR-CCSD(T) energies are computed.                        
       = CR-CCL    in addition to a CCSD ground state, the                      
                   non-iterative triples energy correction                      
                   defining the rigorously size extensive                       
                   completely renormalized CR-CC(2,3), also                     
                   called CR-CCSD(T)_L theory, is computed.                     
                   Ground state only (zero NSTATE vector)                       
                   CCTYP=CR-EOM type CR-EOMCCSD(T) energies                     
                   and CCSD properties are also generated.                      
                   For further information about accuracy,                      
                   and A to D CR-CC(2,3) energy types,                          
                   see REFS.DOC.                                                
       = CCSD(TQ)  in addition to all R-CC calculations,                        
                   non-iterative triple and quadruple                           
                   corrections are used, to give CCSD(TQ)                       
                   and various R-CCSD(TQ) energies.                             
       = CR-CC(Q)  in addition to all CR-CC and CCSD(TQ)                        
                   calculations, the CR-CCSD(TQ) energies                       
                   are obtained.                                                
            excited state options, note that EOM-CCSD                           
            is available for RHF or ROHF references,                            
            but triples corrections only for RHF cases.                         
       = EOM-CCSD  in addition to a CCSD ground state,                          
                   excited states are calculated using the                      
                   equation of motion coupled-cluster                           
                   method with singles and doubles.                             
       = CR-EOM    in addition to the CCSD and EOM-CCSD,                        
                   noniterative triples corrections to CCSD                     
                   ground-state and EOM-CCSD excited-state                      
                   energies are found, using completely                         
                   renormalized CR-EOMCCSD(T) approaches.                       
       = CR-EOML   in addition to printing all results that                     
                   CR-EOM obtains, this solves the lambda                       
                   equations, and gives triples corrections                     
                   analogous to ground state CR-CCL.                            
            ionization processes,                                               
       = IP-EOM2   ionized EOMCC with up to 2h1p                                
                   excitations (i.e., IP-EOMCCSD)                               
       = IP-EOM3A  ionized EOMCC with all 1h and 2h1p,                          
                   and active-space 3h2p  excitations                           
                   (i.e., IP-EOMCCSDt)                                          
       = EA-EOM2   electron-attached EOMCC with up to 2p1h                      
                   excitations (i.e., EA-EOMCCSD)                               
       = EA-EOM3A  electron-attached EOMCC with all 1p and                      
                   2p1h, and active-space 3p2h excitations                      
                   (i.e., EA-EOMCCSDt).                                         
Labels "p" and "h" in the description of IP and EA EOMCC                        
methods refer to particles (unoccupied correlated orbitals)                     
and holes (occupied correlated orbitals). EA and IP runs                        
produce both ground and excited states of systems obtained                      
by attaching an electron to or removing an electron from                        
the underlying CCSD reference ground state, using the EOMCC                     
formalism. Thus, EA and IP runs read $CCINP as well as                          
$EOMINP inputs.                                                                 
Any publication describing the results of CC calculations                       
obtained using GAMESS should reference the appropriate                          
papers, which are listed on the output of every run, and in                     
chapter 4 of this manual.                                                       
Analytic gradients are not available, so use CCTYP only for                     
RUNTYP=ENERGY, TRUDGE, SURFACE, or maybe FFIELD, or request                     
numerical derivatives.                                                          
Generally speaking, the Renormalized energies are obtained                      
at similar cost to the standard values, while Completely                        
Renormalized energies cost twice the time.  For usage tips                      
and more information about resources on the various Coupled                     
Cluster methods, see Section 4, 'Further Information'.                          
CIMTYP   chooses a Cluster-In-Molecule (CIM) calculation.                       
       = NONE      skip CIM computation, i.e., perform                          
                   a canonical calculation (default).                           
       = SECIM     perform a single-environment CIM (SECIM)                     
       = DECIM     perform a dual-environment CIM (DECIM)                       
       = GSECIM    perform a generalized SECIM (GSECIM)                         
                   computation. The $CIMFRG must be                             
                   included as well.                                            
See also $CIMINP and, optionally, $CIMFRG and $CIMATM.                          
If CIMTYP is given, SUBMTD in $CIMINP is required. Only                         
RUNTYP=ENERGY and SCFTYP=RHF or ROHF work when CIMTYP is                        
given. See SUBMTD in $CIMINP for more details.                                  
                          * * * * *                                             
RELWFN   Selects all-electron scalar relativity treatment.                      
         See the $RELWFN input group for more information,                      
         including nuclear derivative availability.                             
       = NONE use the basic Schrodinger equation (default)                      
       = LUT-IOTC local unitary transformation modification                     
              of IOTC, due to H.Nakai, J.Seino, Y.Nakajima.                     
              This is the fastest and most numerically                          
              reliable scalar relativity method, so it is                       
              preferred over RESC, DK, or IOTC.                                 
       = IOTC infinite-order two-component method of                            
              M. Barysz and A.J. Sadlej.                                        
       = DK   Douglas-Kroll transformation, available at                        
              the 1st, 2nd, or 3rd order.                                       
       = RESC relativistic elimination of small component,                      
              the method of T. Nakajima and K. Hirao,                           
              available at 2nd order only.                                      
       = NESC normalised elimination of small component,                        
              the method of K. Dyall, 2nd order only.                           
                          * * * * *                                             
RUNTYP             specifies the type of computation, for                       
                   example at a single geometry point:                          
       = ENERGY    Molecular energy. (default)                                  
       = GRADIENT  Molecular energy plus gradient.                              
       = HESSIAN   Molecular energy plus gradient plus                          
                   second derivatives, including harmonic                       
                   harmonic vibrational analysis.                               
                   See the $FORCE and $CPHF input groups.                       
                   For FMO, use FMOHESS instead of HESSIAN.                     
       = FMOHESS   the same as HESSIAN, for FMO runs,                           
                   supported only for RHF, R-DFT, UHF,                          
                   U-DFT, and ROHF.                                             
       = GAMMA     Evaluate up to 3rd nuclear derivatives,                      
                   by finite differencing of Hessians.                          
                   See $GAMMA, and also NFFLVL in $CONTRL.                      
                   multiple geometry options:                                   
       = OPTIMIZE  Optimize the molecular geometry using                        
                   analytic energy gradients. See $STATPT.                      
       = TRUDGE    Non-gradient total energy minimization.                      
                   See $TRUDGE and $TRURST.                                     
       = SADPOINT  Locate saddle point (transition state).                      
                   See $STATPT.                                                 
       = MEX       Locate minimum energy crossing point on                      
                   the intersection seam of two potential                       
                   energy surfaces.  See $MEX.                                  
       = CONICAL   Locate conical intersection point on                         
                   the intersection seam of two potential                       
                   energy surfaces.  See $CONICL.                               
       = IRC       Follow intrinsic reaction coordinate.                        
                   See $IRC.                                                    
       = VSCF      anharmonic vibrational corrections.                          
                   See $VSCF.                                                   
       = DRC       Follow dynamic reaction coordinate.                          
                   See $DRC.                                                    
       = MD        molecular dynamics trajectory, see $MD.                      
       = GLOBOP    Monte Carlo-type global optimization.                        
                   See $GLOBOP.                                                 
       = OPTFMO    genuine FMO geometry optimization using                      
                   nearly analytic gradient.  See $OPTFMO.                      
       = GRADEXTR  Trace gradient extremal.  See $GRADEX.                       
       = SURFACE   Scan linear cross sections of the                            
                   potential energy surface.  See $SURF.                        
                   single geometry property options:                            
       = COMP      composite thermochemistry calculation,                       
                   including G3MP2.  See $COMP input.                           
       = G3MP2     evaluate heat of formation using the                         
                   G3(MP2,CCSD(T)) methodology.  See test                       
                   example exam43.inp for more information.                     
       = PROP      Molecular properties will be calculated.                     
                   Orbital localization can be requested as                     
                   well.  See $ELPOT, etc.                                      
                   Converged orbitals must be input in a                        
                   $VEC input, which suffice to reproduce                       
                   the wavefunction only for simple SCF:                        
                   RHF, UHF, ROHF, or DFT counterparts.                         
                   GVB also works (CICOEF may be needed).                       
                   All other calculations must instead use                      
                   RUNTYP=ENERGY to regenerate the density                      
       = RAMAN     computes Raman intensities, see $RAMAN.                      
       = NACME     non-adiabatic coupling matrix element                        
                   between two or more state averaged MCSCF                     
                   wavefunctions.  The calculation has no                       
                   specific input group, but must use only                      
                   SCFTYP=MCSCF with CISTEP=ALDET or ORMAS.                     
       = NMR       NMR shielding tensors for closed shell                       
                   molecules by the GIAO method.  See $NMR.                     
       = EDA       Perform energy decomposition analysis.                       
                   Give one of $MOROKM or $LMOEDA inputs.                       
       = QMEFPEA   QM/EFP solvent energy analysis,                              
                   see $QMEFP.                                                  
       = TRANSITN  Compute radiative transition moment or                       
                   spin-orbit coupling.  See $TRANST.                           
       = FFIELD    applies finite electric fields, most                         
                   commonly to extract polarizabilities.                        
                   See $FFCALC.                                                 
       = TDHF      analytic computation of time dependent                       
                   polarizabilities.  See $TDHF.                                
       = TDHFX     extended TDHF package, including nuclear                     
                   polarizability derivatives, and Raman                        
                   and Hyper-Raman spectra.  See $TDHFX.                        
       = MAKEFP    creates an effective fragment potential,                     
                   for SCFTYP=RHF or ROHF only.                                 
                   See $MAKEFP, $DAMP, $DAMPGS, $STONE, ...                     
       = FMO0      performs the free state FMO calculation.                     
                   See $FMO.                                                    
 * * * * * * * * * * * * * * * * * * * * * * * * * * * * *                      
 Note that RUNTYPs which require the nuclear gradient are                       
        GRADIENT, HESSIAN, OPTIMIZE, SADPOINT,                                  
        GLOBOP, IRC, GRADEXTR, DRC, and RAMAN                                   
 These are efficient with analytic gradients, which are                         
 available only for certain CI or MP2 calculations, but no                      
 CC calculations, as indicated above.  See NUMGRD.                              
* * * * * * * * * * * * * * * * * * * * * * * * * * * * *                       
NUMGRD             Flag to allow numerical differentiation                      
                   of the energy.  Each gradient requires                       
                   the energy be computed twice (forward                        
                   and backward displacements) along each                       
                   totally symmetric modes.  It is thus                         
                   recommended only for systems with just a                     
                   few symmetry unique atoms in $DATA.                          
                   The default is .FALSE.                                       
EXETYP = RUN       Actually do the run. (default)                               
       = CHECK     Wavefunction and energy will not be                          
                   evaluated.  This lets you speedily                           
                   check input and memory requirements.                         
                   See the overview section for details.                        
                   Note that you must set PARALL=.TRUE.                         
                   in $SYSTEM to test distributed memory                        
       = DEBUG     Massive amounts of output are printed,                       
                   useful only if you hate trees.                               
       = routine   Maximum output is generated by the                           
                   routine named.  Check the source for                         
                   the routines this applies to.                                
                 * * * * * * *                                                  
ICHARG =           Molecular charge.  (default=0, neutral)                      
MULT   =           Multiplicity of the electronic state                         
       = 1         singlet (default)                                            
       = 2,3,...   doublet, triplet, and so on.                                 
   ICHARG and MULT are used directly for RHF, UHF, ROHF.                        
   For GVB, these are implicit in the $SCF input, while                         
   for MCSCF or CI, these are implicit in $DRT/$CIDRT or                        
   $DET/$CIDET input.  You must still give them correctly.                      
  * * * the next three control molecular geometry * * *                         
COORD  = choice for molecular geometry in $DATA.                                
       = UNIQUE    only the symmetry unique atoms will be                       
                   given, in Cartesian coords (default).                        
       = HINT      only the symmetry unique atoms will be                       
                   given, in Hilderbrandt style internals.                      
       = PRINAXIS  Cartesian coordinates will be input,                         
                   and transformed to principal axes.                           
                   Please read the warning just below!!!                        
       = ZMT       GAUSSIAN style internals will be input.                      
       = ZMTMPC    MOPAC style internals will be input.                         
       = FRAGONLY  means no part of the system is treated                       
                   by ab initio means, hence $DATA is not                       
                   given. The system is defined by $EFRAG.                      
   Note: the choices PRINAXIS, ZMT, ZMTMPC require input of                     
all atoms in the molecule.  They also orient the molecule,                      
and then determine which atoms are unique.  The                                 
reorientation is likely to change the order of the atoms                        
from what you input.  When the point group contains a 3-                        
fold or higher rotation axis, the degenerate moments of                         
inertia often cause problems choosing correct symmetry                          
unique axes, in which case you must use COORD=UNIQUE rather                     
than Z-matrices.                                                                
   Warning:  The reorientation into principal axes is done                      
only for atomic coordinates, and is not applied to the axis                     
dependent data in the following groups: $VEC, $HESS, $GRAD,                     
$DIPDR, $VIB, nor Cartesian coords of effective fragments                       
in $EFRAG.  COORD=UNIQUE avoids reorientation, and thus is                      
the safest way to read these.                                                   
   Note: the choices PRINAXIS, ZMT, ZMTMPC require the use                      
of a group named $BASIS to define the basis set.  The first                     
two choices might or might not use $BASIS, as you wish.                         
UNITS  = distance units, any angles must be in degrees.                         
       = ANGS      Angstroms (default)                                          
       = BOHR      Bohr atomic units                                            
NZVAR  = 0  Use Cartesian coordinates (default).                                
       = M  If COORD=ZMT or ZMTMPC, and $ZMAT is not given:                     
            the internal coordinates will be those defining                     
            the molecule in $DATA.  In this case, $DATA may                     
            not contain any dummy atoms.  M is usually                          
            3N-6, or 3N-5 for linear.                                           
       = M  For other COORD choices, or if $ZMAT is given:                      
            the internal coordinates will be those defined                      
            in $ZMAT.  This allows more sophisticated                           
            internal coordinate choices.  M is ordinarily                       
            3N-6 (3N-5), unless $ZMAT has linear bends.                         
  NZVAR refers mainly to the coordinates used by OPTIMIZE                       
  or SADPOINT runs, but may also print the internal's                           
  values for other run types.  You can use internals to                         
  define the molecule, but Cartesians during optimizations!                     
                 * * * * * * *                                                  
Pseudopotentials may be of two types:  ECP (effective core                      
potentials) which generate nodeless valence orbitals, and                       
MCP (model core potentials) producing valence orbitals with                     
the correct radial nodal structure.  At present, ECPs have                      
analytic nuclear gradients and Hessians, while MCPs have                        
analytic nuclear gradients.                                                     
PP     =           pseudopotential selection.                                   
       = NONE      all electron calculation (default).                          
       = READ      read ECP potentials in the $ECP input.                       
       = SBKJC     use Stevens, Basch, Krauss, Jasien,                          
                   Cundari ECP potentials for all heavy                         
                   atoms (Li-Rn are available).                                 
       = HW        use Hay, Wadt ECP potentials for heavy                       
                   atoms (Na-Xe are available).                                 
       = MCP       use Huzinaga's Model Core Potentials.                        
                   The correct MCP potential will be chosen                     
                   to match the requested MCP valence basis                     
                   set (see $BASIS).                                            
                 * * * * * * *                                                  
LOCAL  =          controls orbital localization.                                
       = NONE     Skip localization (default).                                  
       = BOYS     Do Foster-Boys-like localization.                             
       = RUEDNBRG Do Edmiston-Ruedenberg localization.                          
       = POP      Do Pipek-Mezey population localization.                       
       = SVD      Do single value decomposition, to project                     
                  the molecular orbitals onto atoms.  This                      
                  is available only for SCFTYP=RHF, ROHF,                       
                  and MCSCF (full space or ORMAS).  The                         
                  ORIENT keyword in $LOCAL is pertinent.                        
See the related $LOCAL input.                                                   
Localization is not available for SCFTYP=GVB.                                   
DFTB only works with LOCAL=POP (and NONE).                                      
                 * * * * * * *                                                  
ISPHER =      Spherical Harmonics option                                        
       = -1   Use Cartesian basis functions to construct                        
              symmetry-adapted linear combination (SALC)                        
              of basis functions.  The SALC space is the                        
              linear variation space used.  (default)                           
       = 0    Use spherical harmonic functions to create                        
              SALC functions, which are then expressed                          
              in terms of Cartesian functions.  The                             
              contaminants are not dropped, hence this                          
              option has EXACTLY the same variational                           
              space as ISPHER=-1.  The only benefit to                          
              obtain from this is a population analysis                         
              in terms of pure s,p,d,f,g functions.                             
       = +1   Same as ISPHER=0, but the function space                          
              is truncated to eliminate all contaminant                         
              Cartesian functions [3S(D), 3P(F), 4S(G),                         
              and 3D(G)] before constructing the SALC                           
              functions.  The computation corresponds                           
              to the use of a spherical harmonic basis.                         
QMTTOL = linear dependence threshhold                                           
         Any functions in the SALC variational space whose                      
         eigenvalue of the overlap matrix is below this                         
         tolerence is considered to be linearly dependent.                      
         Such functions are dropped from the variational                        
         space.  What is dropped is not individual basis                        
         functions, but rather some linear combination(s)                       
         of the entire basis set that represent the linear                      
         dependent part of the function space.  The default                     
         is a reasonable value for most purposes, 1.0E-6.                       
         When many diffuse functions are used, it is common                     
         to see the program drop some combinations.  On                         
         occasion, in multi-ring molecules, we have raised                      
         QMTTOL to 3.0E-6 to obtain SCF convergence, at the                     
         cost of some energy.                                                   
MAXIT  = Maximum number of SCF iteration cycles.  This                          
         pertains only to RHF, UHF, ROHF, or GVB runs.                          
         See also MAXIT in $MCSCF.  (default = 30)                              
       * * * interfaces to other programs * * *                                 
MOLPLT = flag that produces an input deck for a molecule                        
         drawing program distributed with GAMESS.                               
         (default is .FALSE.)                                                   
PLTORB = flag that produces an input deck for an orbital                        
         plotting program distributed with GAMESS.                              
         (default is .FALSE.)                                                   
AIMPAC = flag to create an input deck for Bader's Atoms                         
         In Molecules properties code. (default=.FALSE.)                        
         For information about this program, see the URL                        
DGRID  = flag to add extra digits in molecular orbitals to                      
         the log file for use by Kohout's DGrid program:                        
         This is one of the modern alternatives to the old                      
         AIMPAC codes, in the QTAIM/ELF arena.                                  
         (default .FALSE.)                                                      
FRIEND = string to prepare input to other quantum                               
         programs, choose from                                                  
       = HONDO    for HONDO 8.2                                                 
       = MELDF    for MELDF                                                     
       = GAMESSUK for GAMESS (UK Daresbury version)                             
       = GAUSSIAN for Gaussian 9x                                               
       = ALL      for all of the above                                          
PLTORB, MOLPLT, and AIMPAC decks are written to file                            
PUNCH at the end of the job.  Thus all of these correspond                      
to the final geometry encountered during jobs such as                           
OPTIMIZE, SAPDOINT, IRC...                                                      
In contrast, selecting FRIEND turns the job into a                              
CHECK run only, no matter how you set EXETYP.  Thus the                         
geometry is that encountered in $DATA.  The input is                            
added to the PUNCH file, and may require some (usually                          
minimal) massaging.                                                             
PLTORB and MOLPLT are written even for EXETYP=CHECK.                            
AIMPAC requires at least RUNTYP=PROP.                                           
                        * * *                                                   
NFFLVL     used to determine energies and gradients away                        
           from equilibrium structures, at the coordinates                      
           given in $DATA.  The method will use a Taylor                        
           expansion of the potential surface around the                        
           stationary point.  See $EQGEOM, $HLOWT, $GLOWT.                      
           This may be used with RUNTYP=ENERGY or GRADIENT.                     
       = 2 uses only Hessian information, which gives a                         
           reasonable energy, but not such a good gradient.                     
       = 3 uses Hessian and 3rd nuclear derivatives in the                      
           Taylor expansion, producing more accurate values                     
           for the energy and for the gradient.                                 
       * * * computation control switches * * *                                 
   For the most part, the default is the only sensible                          
value, and unless you are sure of what you are doing,                           
these probably should not be touched.                                           
NPRINT =           Print/punch control flag                                     
                   See also EXETYP for debug info.                              
                   (options -7 to 5 are primarily debug)                        
       = -7        Extra printing from Boys localization.                       
       = -6        debug for geometry searches                                  
       = -5        minimal output                                               
       = -4        print 2e-contribution to gradient.                           
       = -3        print 1e-contribution to gradient.                           
       = -2        normal printing, no punch file                               
       =  1        extra printing for basis,symmetry,ZMAT                       
       =  2        extra printing for MO guess routines                         
       =  3        print out property and 1e- integrals                         
       =  4        print out 2e- integrals                                      
       =  5        print out SCF data for each cycle.                           
                   (Fock and density matrices, current MOs                      
       =  6        same as 7, but wider 132 columns output.                     
                   This option isn't perfect.                                   
       =  7        normal printing and punching (default)                       
       =  8        more printout than 7. The extra output                       
                   is (AO) Mulliken and overlap population                      
                   analysis, eigenvalues, Lagrangians, ...                      
       =  9        everything in 8 plus Lowdin population                       
                   analysis, final density matrix.                              
NOSYM  = 0     the symmetry specified in $DATA is used                          
               as much as possible in integrals, SCF,                           
               gradients, etc.  (this is the default)                           
       = 1     the symmetry specified in the $DATA input                        
               is used to build the molecule, then                              
               symmetry is not used again.   Some GVB                           
               or MCSCF runs (those without a totally                           
               symmetric charge density) require you                            
               request no symmetry.                                             
ETOLLZ  = threshold to label molecular orbitals by Lz                           
          values. Small matrices of the Lz operator are                         
          diagonalized for the sets of MOs whose orbital                        
          energies are degenerate to within ETOLLZ.  This                       
          option may be used in molecules with distorted                        
          linear symmetry for approximate labelling.                            
          Default: 1.0d-6 for linear, 0 (disable) if not.                       
INTTYP selects the integral package(s) used, all of which                       
       produce equally accurate results.  This is therefore                     
       used only for debugging purposes.                                        
       = BEST  use the fastest integral code available for                      
               any particular shell quartet (default):                          
                 s,p,L or s,p,d,L rotated axis code first.                      
                 ERIC s,p,d,f,g precursor transfer equation                     
                 code second, up to 5 units total ang. mom.                     
                 Rys quadrature for general s,p,d,f,g,L,                        
                 or for uncontracted quartets.                                  
       = ROTAXIS means don't use ERIC at all, e.g. rotated                      
                 axis codes, or else Rys quadrature.                            
       = ERIC    means don't use rotated axis codes, e.g.                       
                 ERIC code, or else Rys quadrature.                             
       = RYSQUAD means use Rys quadrature for everything.                       
GRDTYP = BEST    use Schlegel routines for spL gradient                         
                 blocks, and Rys quadrature for all                             
                 other gradient integrals.  (default)                           
       = RYSQUAD use Rys quadrature for all gradient                            
                 integrals.  This option is only slightly                       
                 more accurate, but is rather slower.                           
HSSTYP = BEST    use faster routines.                                           
       = GENERAL use slower code (default).                                     
NORMF  = 0     normalize the basis functions (default)                          
       = 1     no normalization                                                 
NORMP  = 0     input contraction coefficients refer to                          
               normalized Gaussian primitives. (default)                        
       = 1     the opposite.                                                    
ITOL   =       primitive cutoff factor (default=20)                             
       = n     products of primitives whose exponential                         
               factor is less than 10**(-n) are skipped.                        
ICUT   = n     integrals less than 10.0**(-n) are not                           
               saved on disk. (default = 9).  Direct                            
               SCF will calculate to a cutoff 1.0d-10                           
               or 5.0d-11 depending on FDIFF=.F. or .T.                         
ISKPRP = 0     proceed as usual                                                 
         1     skip computation of some properties which                        
               are not well parallelised.  This includes                        
               bond orders and virial theorem, and can help                     
               parallel scalability if many CPUs are used.                      
               Note that NPRINT=-5 disables most property                       
               computations as well, so ISKPRP=1 has no                         
               effect in that case.  (default: 0)                               
            * * * restart options * * *                                         
IREST  =       restart control options                                          
               (for OPTIMIZE run restarts, see $STATPT)                         
               Note that this option is unreliable!                             
       = -1    reuse dictionary file from previous run,                         
               useful with GEOM=DAF and/or GUESS=MOSAVED.                       
               Otherwise, this option is the same as 0.                         
       = 0     normal run (default)                                             
       = 1     2e restart (1-e integrals and MOs saved)                         
       = 2     SCF restart (1-,2-e integrals and MOs saved)                     
       = 3     1e gradient restart                                              
       = 4     2e gradient restart                                              
GEOM   =       select where to obtain molecular geometry                        
       = INPUT from $DATA input (default for IREST=0)                           
       = DAF   read from DICTNRY file (default otherwise)                       
    As noted in the first chapter, binary file restart is                       
not a well tested option!                                                       

generated on 7/7/2017