Tonto | ||
---|---|---|
<< Previous | Next >> |
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 } |