Using the library basis sets

The following is a restricted Hartree-Fock calculation for H2O using a library basis set.

Please note that the TONTO library may not contain the basis sets you require. Look in the basis_sets directory to see a list of available basis sets arranged in files according to the traditional base name, e.g. dzp, 631+g*, etc.

{
   name=     h2o
   
   charge=   0
   
   multiplicity= 1
   
   atoms= {
      list_order= { label= pos= basis= }
      list= {
         O  0.000000     .000000     .000000  
         H  1.107       1.436        .0       
         H  1.107      -1.436        .0       
      }
   }

   basis_set_directory= ./basis_sets   ! This is the TONTO default
                                     ! Always specify *before* basis_set_kind=
   basis_set_kind= dzp
   
   scfdata= {
      initial_guess= atom
      kind=          rhf
      direct=        on
      diis=          on
      diis_keep=     8
      diis_start=    0
   }
   
   put

   scf
   
}