
      *******************************************************
      =======================================================
                             LOCCASCF'
      =======================================================
      *******************************************************

Local CASSCF

The program executes a succession of steps

1. Orbital transformation
    - 2 possibilities:
         - motra/molcost
         - ijkl

2. CASCI calculation
         - casdet/casdi 

3. Density matrix calculation
    - 2 possibilities:
         - casdet/casdi  (diagonalization of CAS+S)
         - costnevpt/rodyall (contracted perturbation)

4. Diagonalization of the Density Matrix  -->  natural Orbitals
         locnats

--> iterate: goto 1.



Input Files:  
 One Electron Atomic Integrals    prefix_One
 Two Electron Atomic Integrals    prefix_Two
 Orbitals                         INPORB

Output Files
LOCORB2


Data:  (case letters: compulsory)
 &LOCCASSCF 
                   Default           
 PREFIX
 SYMM                               data SYMMetry of seward
 transf            IJKL             IJKL to run ijkl  (step 1.)
                                    MOTRA to run motra
                                    CHOLESKY

 density           RODYALL          RODYALL to perform contracted perturbation
                                    CASDI to perform CAS+S
 
 nmat              1                number of different matrices (= nb of
                                    symmetries...)
 netat             nmat*1           number of states for each one of the nmat 
                                    matrices
 metat                              rank of the nmat states
 coef              n*1.

example: 2 singlets (1st and 2nd), 3 triplets (2n,3rd and 5th)
         weights: 2.,1.,  1.,0.5,2.
nmat=2,netat==2,3,metat=1,2,  2,3,5,  coef= 2.,1.,  1.,0.5,2.

 frozen,delete     nsym*0
 maxit             30               max number of iterations
 conv              1.d-6            Energy convergence

 inac              nsym*0           nb of core orbitals in each symmetry
 act               nsym*0           nb of active orbitals in each symmetry
 nactel            0                nb of active electrons               

 casdet            'casdet'
 casdi             'casdi90'
 costnevpt         'costnevpt'
 rodyall           'rodyall
 locnat            'locnat'
 ijkl              'ijkl'  
 reordens          'reordens'
(location of the programs to be used)


 &casdi
 Among the data of namelist &dav of casdi:
 gener,ms2,is0,iprec,niter,syspin

 nessai=  two different data for the corresponding one of &dav
 nessai: nessai of the first iteration of casdi (default: 0)
 nessai2: nessai of the other iterations of casdi  (default: 2)
