&GLOBAL                                                                                              
   PROJECT  part1                                                                                    
   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 MEDIUM            !automatically generates an RI basis                       
                                                                                                     
      &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                                                                              
            &LIBXC                                                                                   
               FUNCTIONAL GGA_C_PBE                                                                  
            &END LIBXC                                                                               
            &LIBXC                                                                                   
               FUNCTIONAL GGA_X_PBE                                                                  
            &END LIBXC                                                                               
         &END XC_FUNCTIONAL                                                                          
      &END XC                                                                                        
                                                                                                     
      !The section controlling the XAS calculations                                                  
      &XAS_TDP                                                                                       
                                                                                                     
         CHECK_ONLY  F !set CHECK_ONLY to false for actual computation                               
                                                                                                     
         &DONOR_STATES                                                                               
            DEFINE_EXCITED BY_KIND                                                                   
            KIND_LIST Al                                                                             
            STATE_TYPES 1s                                                                           
            N_SEARCH 2                                                                               
            LOCALIZE                                                                                 
         &END DONOR_STATES                                                                           
                                                                                                     
         TAMM_DANCOFF         !For a full-TDDFT calculation, set TAMM_DANCOFF F 
         DIPOLE_FORM LENGTH   !LENGTH or VELOCITY, it does not really matter           
         GRID Al 100 100      !100x100 grid rather small but enough here
         
         &KERNEL                                                                                     
            &XC_FUNCTIONAL                    !In principle, one could use a       
               &LIBXC                         !different functional for the     
                  FUNCTIONAL GGA_C_PBE        !kernel, but to be consistent   
               &END LIBXC                     !one usually uses the same as            
               &LIBXC                         !for the ground state. Only                     
                  FUNCTIONAL GGA_X_PBE        !LIBXC functionals are available            
               &END LIBXC                                                                            
            &END XC_FUNCTIONAL                                                                       
         &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-pVDZ                                                                        
      POTENTIAL ALL                                                                                  
    &END KIND                                                                                        
    &KIND C                                                                                          
      BASIS_SET Ahlrichs-pVDZ                                                                        
      POTENTIAL ALL                                                                                  
    &END                                                                                             
    &KIND Al                                                                                         
      BASIS_SET Ahlrichs-pVDZ                                                                        
      POTENTIAL ALL                                                                                  
    &END                                                                                             
   &END SUBSYS                                                                                       
&END FORCE_EVAL