&GLOBAL
  PROJECT H-mybasis
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep                         ! Electronic structure method (DFT,...)
  
  &DFT
  LSD                                      ! Requests a spin-polarized calculation for non paired electrons
  MULTIPLICITY 2                           ! Multiplicity = 2S+1 (S= total spin momentum)
    &POISSON                               ! Solver requested for non periodic calculations  
      PERIODIC NONE                        
      PSOLVER  WAVELET                     ! Type of solver
    &END POISSON
    &QS                                    ! Parameters needed to set up the Quickstep framework
      METHOD GAPW                          ! Method: gaussian and augmented plane waves 
    &END QS
    &XC                                    ! Parametes needed to compute the electronic exchange potential 
      &XC_FUNCTIONAL NONE                  ! No xc_functional
      &END XC_FUNCTIONAL
      &HF                                  ! Hartree Fock exchange. In this case is 100% (no fraction specified).                    
        &SCREENING                         ! Screening of the electronic repulstion up to the given threshold. This section is needed
          EPS_SCHWARZ 1.0E-10              ! Threshold specification
        &END SCREENING
      &END HF 
    &END XC
  &END DFT
  
  &SUBSYS
    &TOPOLOGY                              ! Section used to center the molecule in the simulation box. Useful for big molecules 
      &CENTER_COORDINATES                  
      &END
    &END
    &CELL
      ABC 10.0 10.0 10.0
      PERIODIC NONE                        ! Non periodic calculations. That's why the POISSON scetion is needed 
    &END CELL
    &COORD
     H   0.0 0.0 0.0                           
    &END COORD
    &KIND H
     &BASIS                                ! Basis set for H
     2
     1 0 0 1 1
     0.35 1
     1 0 0 1 1
     0.6 1
     &END
     POTENTIAL ALL                         ! Specifes that the potential is for all electron calculations.
     &POTENTIAL                            ! Usual all electron potential for H 
     1    0    0
     0.20000000    0
     &END POTENTIAL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL