From NWChem
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Just Got Here
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| 2:46:18 PM PDT - Fri, Sep 11th 2015 |
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| A strange HF energy of -1357 appears for Nickel atom with ANO-RCC, while it should be -1520.
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
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| 2:47:30 PM PDT - Fri, Sep 11th 2015 |
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Just got an energy of -1518.8
Total DFT energy = -1518.847822293797
This is the input file I used
start ni_ano
geometry
ni 0 0 0
symmetry oh
end
memory stack 900 mb heap 200 mb global 700 mb noverify
BASIS "ao basis" spherical noprint
#BASIS SET: (21s,15p,10d,6f,4g,2h) -> [10s,9p,8d,6f,4g,2h]
Ni S
....
end
dft
xc hfexch
end
relativistic
douglas-kroll on dkh
clight 137.036d0
end
task dft
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Just Got Here
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| 10:05:59 PM PDT - Fri, Sep 11th 2015 |
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the bug is located
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It appears that the bug goes from Gaussian's routine for basis orthogonalization. NoBasisTransform option solves the problem, but significantly increases the job time:
http://www.primefan.ru/stuff/chem/ni_nobasistransform.txt
Surprisingly, for gold all seems to be OK. Orthogonalization routine leaves only 168 of 177 basis functions as it does for nickel, but the total energy do not change.
So I think some kind of linear dependency problems do occur in the ANO-RCC basis set.
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| 12:41:00 PM PDT - Thu, Sep 17th 2015 |
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Quote:PrimeFan Sep 11th 10:05 pmSo I think some kind of linear dependency problems do occur in the ANO-RCC basis set. |
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