User defined basis

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.

Define your own basis set