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Reading a weird basis set
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Topic: Reading a weird basis set (Read 10945 times)
Kiwinator
Newbie
Posts: 5
Karma: +0/-0
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
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
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Arnim
Developers
Sr. Member
Posts: 253
Karma: +0/-0
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
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Kiwinator
Newbie
Posts: 5
Karma: +0/-0
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
!
Cheers Kiwinator
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Reading a weird basis set