$TRFDM2 group         (relevant for GUGA -CI- gradient)                         
     This group provides further control over the back                          
transformation of the 2 body density to the AO basis.                           
 NOMEM =   0 transform and sort in core, if possible                            
       =   1 transform in core, sort out of core, if poss.                      
       =   2 transform out of core, sort out of core                            
 NWORD =   0 (0=use all available memory)                                       
 CUTOFF= 1.0D-9, threshold for saving DM2 values                                
 NDAR  = 2000                                                                   
 LDAR  = Length of each direct access record                                    
         (default is system dependent)                                          
 NBOXMX= 200                                                                    
Usually neither $LAGRAN nor $TRFDM2 are given.  Since these                     
groups are normally used only for CI gradient runs, we list                     
here the restrictions on GUGA CI gradients:                                     
  a) SCFTYP=RHF, only                                                           
  b) no FZV orbitals in $CIDRT, all MOs must be used.                           
  c) the derivative integrals are computed in the 2nd                           
     derivative code, which is limited to spd basis sets.                       
  d) the code does not run in parallel.                                         
  e) Use WSTATE in $GUGDM2 to specify the state whose                           
     gradient is to be found.  Use IROOT in $GUGDM to                           
     specify the state whose other properties will be                           
     found.  These must be the same state!                                      
  f) excited states often have different symmetry than the                      
     ground state, so think about GROUP in $CIDRT.                              
  g) the gradient can probably be found for any CI for                          
     which you have sufficient disk to do the CI itself.                        
     Time is probably about 2/3 additional.                                     
See also $CISGRD for CI singles gradient                                        

generated on 7/7/2017