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Revision 3 as of 2016-01-03 14:17:20

location: Define your own basis set

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.

Download basis set fromm EMSL basis set exchange and convert to BDF basis set format

You can download basis set from EMSL basis set exchange (https://bse.pnl.gov/bse/portal). You should output basis set as Gaussian 94 format and save it in a file. Then you can use a small garget named "convert_basis.py" in source/tools directory to convert basis set into BDF internal format. 

  $ convert_basis.py -f bdf input > output