Author Topic: Reading a weird basis set  (Read 7181 times)

Kiwinator

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Reading a weird basis set
« on: December 04, 2008, 02:31:08 PM »
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

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Re: Reading a weird basis set
« Reply #1 on: January 07, 2009, 03:55:51 PM »
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

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Re: Reading a weird basis set
« Reply #2 on: January 08, 2009, 03:54:10 PM »
Thanks for the answer!

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

Cheers Kiwinator