Ni ANO-RCC

Just Got Here

2:46:18 PM PDT - Fri, Sep 11th 2015
A strange HF energy of -1357 appears for Nickel atom with ANO-RCC, while it should be -1520.

Forum Vet

2:47:30 PM PDT - Fri, Sep 11th 2015

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

Just Got Here

8:00:51 PM PDT - Fri, Sep 11th 2015
a singlet d10
That's my output: http://www.primefan.ru/stuff/chem/ni.txt

Just Got Here

10:05:59 PM PDT - Fri, Sep 11th 2015
the bug is located
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.

Just Got Here

12:41:00 PM PDT - Thu, Sep 17th 2015
Quote:PrimeFan Sep 11th 10:05 pm So I think some kind of linear dependency problems do occur in the ANO-RCC basis set. I was wrong. Rev.D01 does not reproduce the bug. All is OK with the basis set. Sorry for the inconvenience.

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