$TRANST group          (relevant for RUNTYP=TRANSITN)                           
                       (only for CITYP=GUGA or MPLEVL=2)                        
    This group controls the evaluation of the radiative                         
transition moment, or spin orbit coupling (SOC).  An SOC                        
calculation can be based on variational CI wavefunctions,                       
using GUGA CSFs, or based on 2nd order perturbation theory                      
using the MCQDPT multireference perturbation theory.                            
These are termed SO-CI and SO-MCQDPT below.  The orbitals                       
are typically obtained by MCSCF computations, and since                         
the CI or MCQDPT wavefunctions are based on those MCSCF                         
states, the zero-th order states are referred to below as                       
the CAS-CI states.  SOC jobs prepare a model Hamiltonian                        
in the CAS-CI basis, and diagonalize it to produce spin-                        
mixed states, which are linear combinations of the CAS-CI                       
states.  If scalar relativistic corrections were included                       
in the underlying spin-free wavefunctions, it is possible                       
either to include or to neglect similar corrections to the                      
spin-orbit integrals, see keyword NESOC in $RELWFN.                             
    An input file to perform SO-CI will contain                                 
     SCFTYP=NONE CITYP=GUGA MPLEVL=0 RUNTYP=TRANSITN                            
while a SO-MCQDPT calculation will have                                         
     SCFTYP=NONE CITYP=NONE MPLEVL=2 RUNTYP=TRANSITN                            
The SOC job will compute a Hamiltonian matrix as the sum                        
of spin-free terms and spin-orbit terms, H = H-sf + H-so.                       
For SO-CI, the matrix H-sf is diagonal in the CAS-CI state                      
basis, with the LS-coupled CAS-CI energies as the diagonal                      
elements, and H-so contains only off-diagonal couplings                         
between these LS states,                                                        
    H-sf = CAS-CI spin-free E                                                   
    H-so = CAS SOC Hamiltonian (e.g. HSO1, HSO2P, HSO2)                         
For SO-MCQDPT, the additional input PARMP defines these                         
matrices differently.  For PARMP=0, the spin-free term                          
has diagonal and off-diagonal MCQDPT perturbations:                             
    H-sf - CAS-CI spin-free E + 2nd order spin-free MCQDPT                      
    H-so - CAS SOC Hamiltonian                                                  
For PARMP not equal to 0, the spin orbit operator is also                       
included into the perturbing Hamiltonian of the MCQDPT:                         
    H-sf - CAS-CI spin-free E + 2nd order spin-free MCQDPT                      
    H-so - CAS SOC Hamiltonian + 2nd order SO-MCQDPT                            
    Pure transition moment calculations (OPERAT=DM) are                         
presently limited to CI wavefunctions, so please use only                       
CITYP=GUGA MPLEVL=0.  The transition moments computed by                        
SO-MCQDPT runs (see TMOMNT flag) will form the transition                       
density for the CAS-CI zeroth order states rather than the                      
1st order perturbed wavefunctions.                                              
    Please see REFS.DOC for additional information on what                      
is actually a fairly complex input file to prepare.                             
OPERAT selects the type of transition being computed.                           
       = DM      calculates radiative transition moment                         
                 between states of same spin, using                             
                 the dipole moment operator. (default)                          
       = HSO1    one-electron Spin-Orbit Coupling (SOC)                         
       = HSO2P   partial two electron and full 1e- SOC,                         
                 namely core-active 2e- contributions are                       
                 computed, but active-active 2e- terms                          
                 are ignored.  This generally captures                          
                 >90% of the full HSO2 computation, but                         
                 with spin-orbit matrix element time                            
                 similar to the HSO1 calculation.                               
       = HSO2    one and two-electron SOC, this is the                          
                 full Pauli-Breit operator.                                     
       = HSO2FF  one and two-electron SOC, the form factor                      
                 method gives the same result as HSO2, but                      
                 is more efficient in the case of small                         
                 active spaces, small numbers of CAS-CI                         
                 states, and large atomic basis sets.                           
                 This final option applies only to SO-CI.                       
PARMP  = controls inclusion of the SOC terms in SO-MCQDPT,                      
         for OPERAT=HSO1 (default=1) or for HSO2P/HSO2                          
         (default=3) only.                                                      
         0 - no SOC terms should be included in the MCQDPT                      
             corrections at 2nd order, but they will be                         
             included in the CAS states on which the MCQDPT                     
             (i.e. up to 1st order)                                             
         1 - include the 1e- SOC perturbation in MCQDPT                         
        -1 - defined under "3", read on...                                      
         3 - full 1-electron and partial 2-electron in the                      
             form of the mean field perturbation (this is                       
             very similar to HSO2P, but in the MCQDPT2                          
             perturbation).  Only doubly occupied orbitals                      
             (NMODOC) are used for the core 2e terms.                           
             If the option is set to -1, then all core                          
             orbitals (NMOFZC+NMODOC) are used.  Neither                        
             calculation includes extra diagrams including                      
             filled orbitals, so both are "partial".                            
PARMP=3 (or -1) has almost no extra cost compared to                            
PARMP=1, but can only be used with OPERAT=HSO2 or HSO2P.                        
The options -1 and 3 are not rigorously justified, contrary                     
to HOS2P for a SO-CI, as 2e integrals with 2 core indices                       
appear in the second order in two ways.  There is a mean-                       
field addition to 1e integrals, which is included when you                      
choose PARMP=3 or -1.  But, there are separate terms from                       
additional diagrams that are not implemented, so that there                     
is some imbalance in including the partial 2e correction.                       
Nevetheless, it may be better to include such "partial"                         
partial 2e contributions than not to.  Note that at first                       
order in the energy (the CAS-CI states) the N-electron                          
terms are treated exactly as specified by OPERAT.                               
NFFBUF = sets buffer size for form factors in SO-MCQDPT.                        
         (applies only to OPERAT = HSO1, HSO2 or HSO2P).                        
         This is a very powerful option that speeds up                          
         SO-MCQDPT calculations by precomputing the total                       
         multiplicative factor in front of each diagram so                      
         that the latter is computed only once (this is in                      
         fact what happens in MCQDPT).  It is not uncommon                      
         for this option to speed up calculations by a                          
         factor of 10.  Since this option forces running                        
         the SO-CASCI part twice (due to the SO-MCQDPT                          
         Hamiltonian being non-Hermitian), it is possible                       
         that in rare cases NFFBUF=0 may perform similarly                      
         or better.  The upper bound for NFFBUF is NACT**2,                     
         where NACT=NOCC-NFZC.  Due to the sparseness of                        
         the coupling constants it is usually sufficient to                     
         set NFFBUF to 3*NACT.  To use the older way of                         
         dynamically computing form factors and diagrams on                     
         the fly, set NFFBUF to 0.  Default: 3*(NOCC-NFZC)                      
It is advisable to tighten up the convergence criteria in                       
the $MCQDx groups since SOC is a fairly small effect, and                       
the spin-free energies should be accurately computed, for                       
example THRCON=1e-8 THRGEN=1e-10.                                               
PARMP has a rather different meaning for OPERAT=HSO2FF:                         
It refers to the difference between ket and bra's Ms,                           
        -1 do matrix elements for ms=-1 only                                    
         0 do matrix elements for ms=0 only                                     
         1 do matrix elements for ms=1 only                                     
        -2 do matrix elements for all ms (0, 1, and -1),                        
           which is the default.                                                
        -3 calculates form factors so they can be saved                         
* * * next defines the orbitals and wavefunctions * * *                         
NUMCI  = For SO-CI, this parameter tells how many CI                            
         calculations to do, and therefore defines how                          
         many $DRTx groups will be read in.                                     
         For SO-MCQDPT, this parameter tells how many                           
         MCQDPT calculations to do, and therefore defines                       
         how many $MCQDx groups will be read in.                                
         IROOTS, IVEX, NSTATE, and ENGYST below will all                        
         have NUMCI values.  NUMCI may not exceed 64.                           
You may wish to define one $DRTx or $MCQDx group for each                       
spatial symmetry representation occurring within each spin                      
multiplicity, as the use of symmetry during these separate                      
calculations may make the entire job run much faster.                           
NUMVEC = the meaning is different depending on the run:                         
      a) spin-orbit CI (SO-CI),                                                 
         Gives the number of different MO sets.  This can                       
         be either 1 or 2, but 2 can be chosen only for                         
         FORS/CASSCF or FCI wavefunctions.  (default=1)                         
         If you set NUMVEC=2 and you use symmetry in any                        
         of the $DRTx groups, you may have to use STSYM                         
         in the $DRTx groups since the order of orbitals                        
         from the corresponding orbital transformation                          
         is unpredictable.                                                      
      b) spin-orbit perturbation (SO-MCQDPT),                                   
         The option to have different MOs for different                         
         states is not implemented, so your job will have                       
         only one $VEC1 group, and IVEX will not normally                       
         be input.  The absolute value of NUMVEC should be                      
         be equal to the value of NUMCI above.  If NUMVEC                       
         positive, the orbitals in the $VEC1 will be used                       
         exactly as given, whereas if NUMVEC is a negative                      
         number, the orbitals will be canonicalized                             
         according to IFORB in $MCQDx.  Using NUMVEC=-NUMCI                     
         and IFORB=3 in all $MCQDx to canonicalize over all                     
         states is recommended.                                                 
Note that $GUESS is not read by this RUNTYP!  Orbitals must                     
be in $VEC1 and possibly $VEC2 input groups.                                    
NFZC   = For SO-CI, this is equal to NFZC in each $DRTx                         
         group.  When NUMVEC=2, this is also the number of                      
         identical core orbitals in the two vector sets.                        
         For SO-MCQDPT, this should be NMOFZC+NMODOC given                      
         in each of the $MCQDx groups.                                          
         The default is the number of AOs given in $DATA,                       
         this is not very reasonable.                                           
NOCC   = the number of occupied orbitals.  For SO-CI this                       
         should be NFZC+NDOC+NALP+NAOS+NBOS+NVAL, but                           
         add the external orbitals if the CAS-CI states                         
         are CI-SD or FOCI or SOCI type instead of CAS.                         
         For SO-MCQDPT enter NUMFZC+NUMDOC+NUMACT.                              
         The default is the number of AOs given in $DATA,                       
         which is not usually correct.                                          
Note: IROOTS, NSTATE, ENGYST, IVEX contain NUMCI values.                        
IROOTS = array containing the number of CAS-CI states to                        
         be used from each CI or MCQDPT calculation.                            
         The default is 1 for every calculation, which is                       
         probably not a correct choice for OPERAT=DM runs,                      
         but is quite reasonable for the HSO operators.                         
         The total number of states included in the SOC                         
         Hamiltonian is the summation of the NUMCI values                       
         of IROOTS times the multiplicity of each CI or                         
         MCQDPT.  See also ETOL/UPPREN.                                         
NSTATE = array containing the number of CAS-CI states to be                     
         found by diagonalising the spin-free Hamiltonians.                     
         Of these, the first IROOTS(i) states will be used                      
         to find transition moments or SOC.  Obviously,                         
         enter NSTATE(i) >= IROOTS(i).                                          
         The default for NSTATE(i) is IROOTS(i), but might                      
         be bigger if you are curious about the additional                      
         energies, or to help the Davidson diagonalizer.                        
         NSTATE is ignored by SO-MCQDPT runs, and you must                      
         ensure that your IROOTS input corresponds to the                       
         KSTATE option in $MCQDx.                                               
ETOL   = energy tolerance for CI state elimination.                             
         This applies only to SO-CI and OPERAT=HSO1,2,2P.                       
         After each CI finds NSTATE(i) CI roots for each                        
         $DRTx, the number of states kept in the run is                         
         normally IROOTS(i), but ETOL applies the further                       
         constraint that the states kept be within ETOL of                      
         the lowest energy found for any of the $DRTx.                          
         The default is 100.0 Hartree, so that IROOTS is                        
         the only limitation.                                                   
UPPREN = similar to ETOL, except it is an absolute energy,                      
         instead of an energy difference.                                       
IVEX   = Array of indices of $VECx groups to be used for                        
         each CI calculation.  The default for NUMVEC=2 is                      
         IVEX(1)=1,2,1,1,1,1,1..., and of course for                            
         NUMVEC=1, it is IVEX(1)=1,1,1,1,1...                                   
         This applies only to CITYP=GUGA jobs.                                  
ENGYST = energy values to replace the spin-free energies.                       
         This parameter applies to SO-CI only.                                  
         A possible use for this is to use first or second                      
         order CI energies (FOCI or SOCI in $DRT) on the                        
         diagonal of the Hamiltonian (obtained in some                          
         earlier runs) but to use only CAS wavefunctions                        
         to evaluate off diagonal HSO matrix elements.                          
         The CAS-CI is still conducted to get CI coefs,                         
         needed to evaluate the off diagonal elements.                          
         Enter MXRT*NUMCI values as a square array, by the                      
         usual FORTRAN convention (that is, MXRT roots of                       
         $DRT1, MXRT roots of $DRT2 etc), in hartrees, with                     
         zeros added to fill each column to MXRT values.                        
         MXRT is the maximum value in the IROOTS array.                         
         (the default is the computed CAS-CI energies)                          
         See B.Schimmelpfennig, L.Maron, U.Wahlgren,                            
         C.Teichteil, H.Fagerli, O.Gropen  Chem.Phys.Lett.                      
         286, 261-266(1998).                                                    
   * * * the next pertain only to spin-orbit runs * * *                         
ISTNO    if given as positive values:                                           
         an array of one or two state indices which govern                      
         computation of the density matrix of one state,                        
         or the transition density of two states.                               
         if given as negative values:                                           
         one state-averaged density with equal weights.                         
         ISTNO(1)=5      state-specific density of state 5                      
         ISTNO(1)=1,2    transition density between 1 and 2                     
         ISTNO(1)=-1,-6  state-average all states 1 to 6                        
         The default is ISTNO(1)=0,0 meaning no density.                        
         Computation of the density gives access to the                         
         full Gaussian property package, except Mulliken                        
         populations.  At present, computation of the                           
         transition density does just that, without any                         
         oscillator strengths.  If the computation is of                        
         SO-MCQDPT type, the density or transition density                      
         that is computed will be that for the unperturbed                      
         SO-CASCI states.                                                       
DEGTOL = array of two tolerances to help define what states                     
         are considered degenerate.  This is ignored except                     
         for linear molecules or atoms.  The purpose is to                      
         decide what states are grouped together during the                     
         determination of simultaneous eigenstates of the                       
         spin-orbit Hamiltonian and Jz.  DEGTOL(1) is in                        
         wavenumbers, and defines which spin-orbit states                       
         have the same energy.  DEGTOL(2) is in units of                        
         electrons, and defines which natural orbitals are                      
         considered to be degenerate.  If the Jz values in                      
         your run seem incorrect, tighten or relax the two                      
         degeneracy tolerances to get the correct groupings                     
         of the states.  Default= 0.02,0.002                                    
RSTATE = sets the zero energy level                                             
         format: ndrt*1000+iroot for adiabatic state (root)                     
         0000 sets zero energy to the lowest diabatic root                      
         default: 1001 (1st root in $DRT1 or $MCQD1)                            
ZEFTYP specifies effective nuclear charges to use.                              
       = TRUE   uses true nuclear charge of each atom,                          
                except protons are removed if an ECP basis                      
                is being used (default).                                        
       = 3-21G  selects values optimized for the 3-21G                          
                basis, but these are probably appropriate                       
                for any all electron basis set. Rare gases,                     
                transition metals, and Z>54 will use the                        
                true nuclear charges.                                           
       = SBKJC  selects a set obtained for the SBKJC ECP                        
                basis set, specifically.  It may not be                         
                sensible to use these for other ECP sets.                       
                Rare gases, lanthanides, and Z>86 will use                      
                the true nuclear charges.                                       
ZEFF   = an array of effective nuclear charges, overriding                      
         the charges chosen in ZEFTYP.                                          
    Note that effective nuclear charges can be used for                         
    any HSO type OPERAT, but traditionally these are used                       
    mainly for HSO1 as an empirical correction to the                           
    omission of the 2e- term, or to compensate for missing                      
    core orbitals in ECP runs.                                                  
ONECNT = uses a one-center approximation for SOC integrals:                     
       = 0 compute all SOC integrals without approximations                     
       = 1 compute only one-center 1e and 2e SOC integrals                      
       = 2 compute all 1e, but only one-center 2e integrals                     
    Numerical tests indicate the error of the one-center                        
    approximation (ONECNT=1) is usually on the order of a                       
    few wavenumbers for Li-Ne (a bit larger for F) and its                      
    errors appear to become negligible for anything heavier                     
    than Ne.  ONECNT=1 appears to give a better balanced                        
    description than ONECNT=2. Very careful users can check                     
    how well the approximation works for their particular                       
    system by using ONECNT=0, then ONECNT=1, to compare                         
    the results.  One important advantage of ONECNT=1/2 is                      
    that this removes the dependence of SOC 2e integrals                        
    upon the molecular geometry.  This means the program                        
    needs to compute SOC 2e integrals only once for a given                     
    set of atoms and then they can be read by using SOC                         
    integral restart.  RUNTYP=SURFACE automatically takes                       
    advantage of this fact.                                                     
JZ       controls the calculation of Jz eigenvalues                             
       = 0 do not perform the calculation                                       
       = 1 do the calculation                                                   
         By default, Jz is set to 1 for molecules that are                      
         recognised as linear (this includes atoms!).                           
         Jz cannot be computed for nonlinear molecules.                         
         The matrix of Jz=Lz+Sz operator is constructed                         
         between spin-mixed states (eigenvalues of Hso).                        
         Setting Jz to 1 can enforce otherwise avoided (by                      
         symmetry) calculations of SOC matrix elements.                         
         JZ applies only to HSO1,2,2P.                                          
TMOMNT = flag to control computation of the transition                          
         dipole moment between spin-mixed wavefunctions                         
         (that is, between eigenvectors of the Pauli-Breit                      
         Hamiltonian).  Applies only to HSO1,2,2P.                              
         (default is .FALSE.)                                                   
SKIPDM = flag to omit(.TRUE.) or include(.FALSE.) dipole                        
         moment matrix elements during spin-orbit coupling.                     
         Usually it takes almost no addition effort to                          
         calculate  excluding some cases when the                            
         calculation of forbidden by symmetry spin-orbit                        
         coupling matrix elements  may have to be                          
         performed since  and  are computed                             
         simultaneously.  Applies only to HSO1,2,2P.                            
         Since the lack of a MCQDPT density matrix means                        
         there are no MCQDPT dipole moments at present,                         
         SO-MCQDPT jobs will compute the dipole matrix                          
         elements for the CAS-CI states only.  However,                         
         the dipole moments in the spin-mixed states will                       
         be computed with the MCQDPT mixing coefficients.                       
         (default is .TRUE.)                                                    
IPRHSO = controls output style for matrix elements (HSO*)                       
       =-1 do not output individual matrix elements                             
       otherwise these are accumulative:                                        
       = 0 term-symbol like kind of labelling:                                  
           labels contain full symmetry info (default)                          
       = 1 all states are numbered consequently within each                     
           spin multiplicity (ye olde style)                                    
       = 2 output only nonzero (>=1e-4) matrix elements                         
PRTPRM = flag to provide detailed information about the                         
         composition of the spin-mixed states in terms of                       
         adiabatic states. This flag also provides similar                      
         information about Jz (if JZ set).                                      
         (default is .FALSE.)                                                   
LVAL  =  additional angular momentum symmetry values:                           
         For the case of running an atom:                                       
         LVAL is an array of the L values (L**2 = L(L+1))                       
         for each $MCQDx/$DRTx (L=0 is S, 1 is P, etc.)                         
         For the case of running a linear molecule:                             
         LVAL is an array that gives the |Lz| values.  Note                     
         that real-valued wavefunctions (e.g. Pi-x, Pi-y)                       
         have Lz and -Lz components mixed, so you should                        
         input |Lz| as 1 and 1 for both Pi-x and Pi-y.                          
         This parameter should not be given for a nonlinear                     
         polyatomic system.                                                     
         Default: all set to -1 (that is, do not use these                      
         additional symmetry labels.  It is the user's                          
         responsibility to ensure the values' correctness.                      
         Note that for SO-MCQDPT useful options in $MCQDPT                      
         are NDIAOP and KSTATE.  They enable efficient                          
         separation of atomic/linear symmetry irreps).                          
         It is acceptable to set only some values and leave                     
         others as -1, if only some groups have definite                        
         values.  Note that normally Lz values are printed                      
         at the end of the log file, so its easy to double                      
         check the initial values for LVAL.  For the case                       
         of atoms LVAL drastically reduces the CPU time, as                     
         it reduces a square matrix to tridiagonal form.                        
         For the case of linear molecules the savings at                        
         the spin-orbit level are somewhat less, but they                       
         are usually quite significant at the preceding                         
         spin-free MCQDPT step.                                                 
MCP2E  = Model Core Potential SOC 2e contributions.                             
         Note that MCP 1e contributions are handled as in                       
         case of all-electron runs because MCP orbitals                         
         contain all proper nodes).                                             
       = 0 do not add the MCP 2e core-active contribution,                      
           but add any other 2e- terms asked for by OPERAT.                     
       = 1 add this contribution, but no other 2e SOC term.                     
           This is recommended, and the default.                                
       = 2 add this contribution and the 2e- contributions                      
           requested by OPERAT, for any e- which are being                      
           treated by quantum mechanics (not MCP cores).                        
         Note that for MCP2E=0 and 2, HSO2, HSO1, HSO2P                         
         values of OPERAT are supported for the explicit                        
         2e- contributions.  The recommended approach is to                     
         assume that MCP alone can capture all the 2e SOC,                      
         for this use MCP2E=1 OPERAT=HSO2P.  The entire 2e-                     
         contribution is achieved with MCP2E=2 OPERAT=HSO2.                     
         If your MCP leaves out many core electrons as                          
         particles, MCP2E=2 OPERAT=HSO2P can be tested to                       
         see if it adds a sizable amount to SOC, compared                       
         to MCP2E=1 OPERAT=HSO2P).                                              
         MCP2E=2 OPERAT=HSO1 is an illegal combination.                         
         MCP2E=1 OPERAT=HSO1 is illogical since the MCP 2e                      
         integrals are computed but not used anywhere.                          
         The following table explains MCP2E and gives all                       
         useful combinations:                                                   
         MCP2E/OPERAT  2e SOC contributions     SOC 2e ints                     
           2 HSO2   MCPcore-CIact + CIcore-CIact  MCP+basis                     
                                  + CIact-CIact                                 
           2 HSO2P  MCPcore-CIact + CIcore-CIact  MCP+basis                     
           1 HSO2P  MCPcore-CIact                 MCP                           
         using the following orbital space definitions:                         
           MCPcore orbitals whose e- are replaced by MCP                        
           CIcore  always doubly occupied                                       
           CIact   MOs allowed to have variable occupation                      
     * * * expert mode HSO control options * * *                                
MODPAR =    parallel options, which are independent bit                         
            options, 0=off, 1=on.  Bit 1 refers only to                         
            HSO2FF, bit 2 to HSO1,2,2P.  Enter a decimal                        
            value 0, 1, 2, 3 meaning binary 00, 01, 10, 11.                     
 bit 1 = 0/1 (HSO2FF) uses static/dynamic load balancing in                     
            parallel if available, otherwise use static                         
            load balancing.  Dynamic algorithm is usually                       
            faster but may utilize memory less efficiently,                     
            and I/O can slow it down.  Also, dynamical                          
            algorithm forces SAVDSK=.F. since its                               
            unique distribution of FFs among nodes implies                      
            no savings from precalculating form factors.                        
 bit 2 = 0/1 (HSO1,2,2P) duplicate/distribute SOC integrals                     
            in parallel.  If set, 2e AO integrals and the                       
            four-index transformation are divided over                          
            nodes (distributed), and SOC MO integrals are                       
            then summed over nodes.                                             
 The default is 3, meaning both bits are set on (11)                            
PHYSRC = flag to force the size of the physical record to                       
         be equal to the size of the sorting buffers.                           
         This option can have a dramatic effect on the                          
         efficiency.  Usually, setting PHYSRC=.TRUE. helps                      
         if the code complains that low memory enforces                         
         SLOWFF=.TRUE., or you set it yourself. For large                       
         active spaces and large memory (more precisely, if                     
         RECLEN is larger than the physical record size)                        
         PHYSRC=.TRUE. can slow the code down.  Setting                         
         PHYSRC to .true. forces SLOWFF to be .false.                           
         See MODPAR. (default .FALSE.) (only with HSO2FF)                       
RECLEN = specifies the size of the record on file 40,                           
         where form factors are stored. This parameter                          
         significantly affects performance.                                     
         If not specified, RECLEN have to be guessed,                           
         and the guess will usually be either an                                
         overestimate or underestimate. If the former                           
         you waste disk space, if the latter the program                        
         aborts. Note that RECLEN will be different for                         
         each pair of multiplicities and you must specify                       
         the maximum for all pairs.  The meaning of this                        
         number is how many non-zero form factors are                           
         present given four MO indices.  You can decrease                       
         RECLEN if you are getting a message "predicted                         
         sorting buffer length is greater than needed..."                       
         Default depends on active space. (only HSO2FF)                         
SAVDSK = flag to repeat the form factor calculation twice.                      
         This avoids wasting disk space as the actually                         
         required record size is found during the 1st run.                      
         (default=.FALSE.) (only with HSO2FF)                                   
SLOWFF = flag to choose a slower FF write-out method.                           
         By default .FALSE., but this is turned on if:                          
         1) not enough memory for the fast way is available                     
         2) the maximum usable memory is available, as when                     
            the buffer is as large as the maximum needed,                       
            then the "slow FF" algorythm is faster.                             
         Generally SLOWFF=.true. saves up to 50% or so of                       
         disk space.  See PHYSRC.  (only with HSO2FF)                           
ACTION          controls disk file DAFL30 reuse.                                
       = NORMAL calculate the form factors in this run.                         
       = SAVE   calculate, and store the form factors on                        
                disk for future runs with the same active                       
                space characteristics.                                          
       = READ   read the form factors from disk from an                         
                earlier run which used SAVE.                                    
         (default=NORMAL) (only with HSO2FF)                                    
         Note that currently in order to use ACTION =                           
         SAVE or READ you should specify MS= -1, 0, or 1                        
        * * * some control tolerances * * *                                     
NOSYM= -1 forces use of symmetry-contaminated orbitals                          
          symmetry analysis, otherwise the same as NOSYM=0                      
     =  0 fully use symmetry                                                    
     =  1 do not use point group symmetry, but still use                        
          other symmetries (Hermiticity, spin).                                 
     =  2 use no symmetry.   Also, include all CSFs for                         
          HSO1, 2, 2P.                                                          
     =  3 force the code to assume the symmetry specified                       
          in $DATA is the same as in all $DRTx groups, but                      
          is otherwise identical to NOSYM=-1.  This option                      
          saves CPU time and money(memory).  Since the $DRT                     
          works by mapping non-Abelian groups into their                        
          highest Abelian subgroup, do not use NOSYM=3 for                      
          non-Abelian groups.                                                   
SYMTOL = relative error for the matrix elements.  This                          
         parameter has a great impact upon CPU time, and                        
         the default has been chosen to obtain nearly                           
         full accuracy while still getting good speedups.                       
* * * the remaining parameters are not so important * * *                       
PRTCMO = flag to control printout of the corresponding                          
         orbitals.  (default is .FALSE.)                                        
HSOTOL = HSO matrix elements are considered zero if they                        
         are smaller than HSOTOL.  This parameter is used                       
         only for print-out and statistics.                                     
         (default=1.0E-1 cm-1)                                                  
TOLZ   = MO coefficient zero tolerance (as for $GUESS).                         
TOLE   = MO coefficient equating tolerance (as for                              
         $GUESS).  (default=1.0E-5)                                             
        * * * * * * * * * * * * * * * * * * *                                   
         For information on RUNTYP=TRANSITN,                                    
        see the 'further information' section                                   
        * * * * * * * * * * * * * * * * * * *                                   

generated on 7/7/2017