CCL:G: G09 problem with large-core SD ECP (MWB53 for Gd)

Dear Jamin
The problem backs to the multiplicity of your ion. The Gd3+ ion CAN'T be singlet.
If you run the same job with 3 as charge and 2 as multiplicity, your job will be completed without any complains.
M. Ibrahim

On Fri, Feb 5, 2010 at 10:33 AM, Jamin Krinsky <owner-chemistry-*> wrote:

Sent to CCL by: "Jamin  Krinsky" [jamink _]
I'm trying to use the large core MWB53 ECP and accompanying basis for Gd(+3) in Gaussian 09 and I'm getting the following error during initial guess generation (and the job dies):

Fell through 30 in IdenVS.
 Error termination via Lnk1e in /usr/software/gaussian/g09.revA02/l401.exe at Sun Jan 31 16:13:55 2010

I have never come across this error nor can I find any online info on it, so I cannot figure out how to diagnose it. The analogous ECPs for Nd, Eu, Tb and Dy (all trivalent) work just fine, and I get the same error using G09's built-in ECP or pasting it in directly from the Stuttgart web site.

Trying it on G03 (revE) results in this error:

Odd number of core electrons in MinBas.
 Error termination via Lnk1e in /usr/software/gaussian/g03_64.RevE01/g03/l401.exe at Sun Jan 31 17:11:44 2010

Which is obvious but not very informative.

Representative simple input:

#p b3lyp/gen nosymm pseudo=read int=ultrafinegrid

large core gaussian built-in

3 1
Gd  0.0 0.0 0.0

Gd 0

Gd 0

Any info anyone might have on this would be greatly appreciated.

Best regards,

Jamin L Krinsky, Ph.D.
Molecular Graphics and Computation Facility
175 Tan Hall, University of California, Berkeley, CA 94720, 510-643-0616

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