In this exericse you will compare different basis sets and use them for computing the binding energy of an H2 molecule.

The cp2k basis set format is the following:

Nsets
  n1 lmin lmax Nexp Ncontr
    exp1 contr1 contr2 contr3 ...
    exp2 contr4 contr5 contr6 ...
    Nexp....
  n2 lmin lmax Nexp Ncontr
    exp1 contr1 contr2 contr3 ...
    exp2 contr4 contr5 contr6 ...
    Nexp....
    ...

Nsets = number of sets.
n1,n2… = main quantum number (but it gets ignored by the program!)
lmin = min l (angular quantum number) of the set ( s = 0 ; p = 1 ; d = 2 …)
lmax = max l (angular quantum number) of the set ( s = 0 ; p = 1 ; d = 2 …)
Nexp = number of exponents of the set
Ncontr = number of contaction coefficients per angular quantum number

As an example:

      2                 2 Sets
      1 0 0 1 1         Set 1: lmin=0 ; lmax=0 (→ s functions!) ; 1 exponent ; 1 contraction
        0.35 1          exponent1 of  set 1 ; contraction 
      1 1 1 1 1         Set 2: lmin=1 ; lmax=1 (→ p functions!) ; 1 exponenet ; 1 contraction
        0.6 1           exponent1 of set 2 ;  contraction

Save the following input file. Comment lines are marked with !

mybasis.inp

 

&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 an odd number of electrons
  MULTIPLICITY 2                           ! Multiplicity = 2S+1 (S= total spin momentum)
    &POISSON                               ! Solver requested for non periodic calculations  
      PERIODIC NONE                        
      PSOLVER  MT                          ! 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
    &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
     2
     1 0 0 1 1
     0.35 1
     1 0 0 1 1
     0.6 1
     &END
     POTENTIAL ALL                         ! Potential for all electron calculations
    &END KIND
  &END SUBSYS
&END FORCE_EVAL