= Define your own basis set =

Example of basis format (6-31G basis):

{{{
****
H   1   0   
S    4    2   
      18.73113700
       2.82539370
       0.64012170
       0.16127780
  0.03349460  0.00000000
  0.23472695  0.00000000
  0.81375733  0.00000000
  0.00000000  1.00000000
****
Li   3   1   
S   10    3   
     642.41892000
      96.79851500
      22.09112100
       6.20107030
       1.93511770
       0.63673580
       2.32491840
       0.63243060
       0.07905340
       0.03596200
  0.00214260  0.00000000  0.00000000
...
}}}

To use your own basis that is not included in the '''bdf-pkg/basis_library''', you can create a file  '''''XXX ''''' containing your basis  '''''in the same directory of the input and run script ''''', and then you can just specify the basis in COMPASS like the normal basis by the name '''XXX'''.