&GLOBAL                                                                                              
   PROJECT  hybrid                                                                                   
   RUN_TYPE ENERGY                                                                                   
&END GLOBAL                                                                                          
                                                                                                     
&FORCE_EVAL                                                                                          
   METHOD QS                                                                                         
   &DFT                                                                                              
      BASIS_SET_FILE_NAME  EMSL_BASIS_SETS                                                           
      POTENTIAL_FILE_NAME  POTENTIAL                                                                 
      AUTO_BASIS RI_XAS LARGE                   !want high precision                                 
                                                                                                     
      &QS                                                                                            
         METHOD GAPW                                                                                 
      &END QS                                                                                        
                                                                                                     
      &POISSON                                                                                       
         PERIODIC NONE                                                                               
         POISSON_SOLVER MT                                                                           
      &END POISSON                                                                                   
                                                                                                     
      &SCF                                                                                           
         MAX_SCF    50                                                                               
         EPS_SCF    1.0E-08                                                                          
         SCF_GUESS  RESTART                                                                          
      &END SCF                                                                                       
                                                                                                     
      &MGRID                                                                                         
         CUTOFF 600                                                                                  
      &END                                                                                           
                                                                                                     
      &XC                                                                                            
         &XC_FUNCTIONAL                !The BHandHLYP functional, popular with XAS TDDFT             
            &LIBXC                                                                                   
               FUNCTIONAL HYB_GGA_XC_BHandHLYP                                                       
            &END LIBXC                                                                               
         &END XC_FUNCTIONAL                                                                          
         &HF                                                                                         
            FRACTION 0.5               !the functional requires 50% of exact exchange                
         &END HF                                                                                     
      &END XC                                                                                        
                                                                                                     
      !The section controlling the XAS calculations                                                  
      &XAS_TDP                                                                                       
                                                                                                     
         &DONOR_STATES                                                                               
            DEFINE_EXCITED BY_KIND                                                                   
            KIND_LIST Al                                                                             
            STATE_TYPES 1s                                                                           
            N_SEARCH 2                                                                               
            LOCALIZE                                                                                 
         &END DONOR_STATES                                                                           
                                                                                                     
         TAMM_DANCOFF                                                                                
         DIPOLE_FORM LENGTH                                                                          
         GRID Al 300 300              !Denser grid for integration                                   

         &KERNEL                                                                                     
            NPROCS_GRID 4             !Use 4 procs per grid, ignored if serial run                  
            RI_RADIUS 3.0             !Use also neighbor's RI basis functions for density projection
            &XC_FUNCTIONAL                                                                           
               &LIBXC                                                                                
                  FUNCTIONAL HYB_GGA_XC_BHandHLYP                                                    
               &END LIBXC                                                                            
            &END XC_FUNCTIONAL                                                                       
            &EXACT_EXCHANGE                                                                          
               SCALE 0.5                                                                             
            &END EXACT_EXCHANGE                                                                      
         &END KERNEL                                                                                 
                                                                                                     
      &END XAS_TDP                                                                                   
                                                                                                     
   &END DFT                                                                                          
                                                                                                     
   &SUBSYS                                                                                           
      &CELL                                                                                          
         ABC 10.0 10.0 10.0                                                                          
         PERIODIC NONE                                                                               
      &END CELL                                                                                      
      &TOPOLOGY                                                                                      
         COORD_FILE_NAME geometry.xyz                                                                
         COORD_FILE_FORMAT xyz                                                                       
         &CENTER_COORDINATES                                                                         
         &END CENTER_COORDINATES                                                     
      &END TOPOLOGY                                                          
    &KIND H                                                                                          
      BASIS_SET Ahlrichs-def2-TZVP   !moved to higher quality triple zeta basis sets 
      POTENTIAL ALL                                                                    
    &END KIND                                                                                        
    &KIND C                                                                         
      BASIS_SET Ahlrichs-def2-TZVP                    
      POTENTIAL ALL                                                                
    &END                                                                      
    &KIND Al                                                                     
      BASIS_SET Ahlrichs-def2-TZVP                       
      POTENTIAL ALL                                                         
    &END                                                                             
   &END SUBSYS                                                          
&END FORCE_EVAL