Error in ANO-RCC Mg and Al

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In Mg, the D exponents are:
    10.9985140000
3.6330790000
3.6330790000
1.2000950000
1.2000950000
0.3964210000

They should be:
    10.9985140000
3.6330790000
1.2000950000
0.3964210000
0.1309480000
0.0523790000

In Al, the F exponents are:
     0.6826990000
0.2730796000
0.2730796000

They should be:
     0.6826990000
0.2730796000
0.1092316000

Just Got Here
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bump in case this went unnoticed (since the other thread got a prompt reply...)
Edited On 8:08:26 AM PDT - Mon, Jul 15th 2013 by Jellby

Just Got Here
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bump again, since this hasn't been fixed yet.

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Thanks for reporting this problem. It got fixed this time.
Huub

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Error in ANO-RCC Ca
There is the same error in ANO-RCC Ca. The d-functions are repeated:
2.7983650000     
1.0971150000     
1.0971150000     
0.4301300000     
0.4301300000     
0.1686350000

They should be
2.79836500
1.09711500
0.43013000
0.16863500
0.06611430
0.02644572

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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The ANO-RCC basis set for Ca has been fixed. In addition I have found that the highest exponent for Yb was incorrect also (the leading digit was missing). This is also fixed. I think the exponents are right now (at least I didn't find anymore obvious errors such a duplicate exponents and all exponents per shell now have decreasing values) but if you find anything strange, please let me know.

Thanks, Huub


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