Reading a weird basis set

Started by Kiwinator, December 04, 2008, 02:31:08 PM

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Kiwinator

Fortunately the define neglects to read the following incomplete basis set obtained by the EMSL library https://bse.pnl.gov/bse/portal ;D

Has somebody ever seen such a strange bug in a basis set?
Does somebody may know how to get the missing koefficients?

****
Ni     0
S   0   1.00
S   4   1.00
      7.6200000              0.1872591       
      2.2940000             -0.3966964       
      0.8760000             -0.4954003       
      0.1153000              1.0844343       
S   1   1.00
      0.0396000              1.0000000       
P   3   1.00
     23.6600000             -0.0481558       
      2.8930000              0.6258473       
      0.9435000              0.4715158       
P   1   1.00
      0.0840000              1.0000000       
P   1   1.00
      0.0240000              1.0000000       
D   4   1.00
     42.7200000              0.0372699       
     11.7600000              0.1956103       
      3.8170000              0.4561273       
      1.1690000              0.5621587       
D   1   1.00
      0.2836000              1.0000000       
****


Thank you in advance for any suggestions

Arnim

Hi,

this is not Turbomole format.
If you select the proper format in the check box under the periodic system, it should work.

Cheers,
Arnim

Kiwinator

Thanks for the answer!

It was some problem from the EMSL library site. They switched Database ;D!

Cheers Kiwinator