Examples of TONTO input files

This chapter gives examples of some common input files for the run_mol.x executable.

It should not be used as a substitute for reading the previous chapter which explains how input is entered; nor a substitute for a careful examination of the following chapter which gives the exhaustive keyword documentation.

A restricted Hartree-Fock calculation

The following is a restricted Hartree-Fock calculation for H2O with a manually entered basis set.

{
   name=     h2o
   
   charge=   0
   
   multiplicity= 1
   
   atoms= {
      list_order= { label= pos= basis= }
      list= {
         O  0.000000     .000000     .000000  O-DZP
         H  1.107       1.436        .0       H-DZP
         H  1.107      -1.436        .0       H-DZP
      }
   }
   
   basis_sets= {
   list= {
   O-DZP
   {
       S   6
              7816.54000000       0.00203100
              1175.82000000       0.01543600
               273.18800000       0.07377100
                81.16960000       0.24760600
                27.18360000       0.61183200
                 3.41360000       0.24120500
       S   1
                 9.53220000       1.00000000
       S   1
                 0.93980000       1.00000000
       S   1
                 0.28460000       1.00000000
       P   4
                35.18320000       0.01958000
                 7.90400000       0.12418900
                 2.30510000       0.39472700
                 0.71710000       0.62737500
       P   1
                 0.21370000       1.00000000
       D   1
                 0.85000000       1.00000000
   }
   H-DZP
   {
       S   3
                19.24060000       0.03282800
                 2.89920000       0.23120800
                 0.65340000       0.81723800
       S   1
                 0.17760000       1.00000000
       P   1
                 1.00000000       1.00000000
   }
   }
   }
   
   scfdata= {
      initial_guess= atom
      kind=          rhf
      direct=        on
      diis=          on
      diis_keep=     8
      diis_start=    0
   }
   
   put

   scf
   
}