Local ECP potential is zero and ignored
Clicked A Few Times
7:47:47 AM PDT - Thu, Oct 29th 2015
Hi everyone,

With the following basis and ecp specification

basis spherical

  Mo library aug-cc-pVDZ-PP

  N  library aug-cc-pVDZ

  H  library aug-cc-pVDZ

end



ecp

  Mo library "Stuttgart RSC 1997 ECP"

end

I get the warning

**** WARNING Zero Coefficient **** on atom "              Mo"

angular momentum value:-1  standard basis set name: "Stuttgart RSC 1997 ECP"

 input line that generated warning:

 3258: 2      1.000000000            0.000000000



Local ECP potential is zero and ignored

Does my input make sense?
What does the warning mean and can I ignore it?

Thank you very much,
gncs

Clicked A Few Times
10:34:48 AM PDT - Mon, Jul 29th 2019
I would also like to know the answer to this question.

Forum Vet
1:28:36 PM PDT - Mon, Jul 29th 2019
Yes, that combination should work. However, the aug-cc-pVDZ-PP basis set was developed with the stuttgart-koeln_mcdhf_rsc_ecp (a.k.a aug-cc-pVDZ-PP), therefore your basis & ecp output should look like
basis spherical
  Mo library aug-cc-pVDZ-PP
  N  library aug-cc-pVDZ
  H  library aug-cc-pVDZ
end

ecp
  Mo library aug-cc-pVDZ-PP
end

Just Got Here
1:30:24 AM PDT - Wed, Aug 21st 2019
Quote:Edoapra Jul 29th 1:28 pm
Yes, that combination should work. However, the aug-cc-pVDZ-PP basis set was developed with the stuttgart-koeln_mcdhf_rsc_ecp (a.k.a aug-cc-pVDZ-PP), therefore your basis & ecp output should look like
basis spherical
  Mo library aug-cc-pVDZ-PP
  N  library aug-cc-pVDZ
  H  library aug-cc-pVDZ
end

ecp
  Mo library aug-cc-pVDZ-PP
end


I get same same warning. The calculation runs fine, but what does this warning mean? From the above answer I get the impresion not to worry about it, but I would like to be certain.

Forum Vet
9:17:45 AM PDT - Wed, Aug 21st 2019
Please have a look at the ECP documentation at
https://github.com/nwchemgit/nwchem/wiki/ECP

Various ECPs without a local function are available, including those of the Stuttgart group. For those, no "ul" part needs to be defined. To define the absence of the local potential, simply specify one contraction with a zero coefficient:

     ul
    2     1.00000     0.00000


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