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Revision 4 as of 2015-12-22 12:41:14

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location: User defined basis

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 specify the basis in COMPASS just like the normal basis by the name XXX.