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 jamink++
berkeley.edu <owner-chemistry-*-ccl.net> wrote:
Sent to CCL by: "Jamin Krinsky" [jamink _ berkeley.edu]
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
MWB53
****
Gd 0
MWB53
Any info anyone might have on this would be greatly appreciated.
Best regards,
Jamin
Jamin L Krinsky, Ph.D.
Molecular Graphics and Computation Facility
175 Tan Hall, University of California, Berkeley, CA 94720
jamink::berkeley.edu, 510-643-0616
http://glab.cchem.berkeley.edu
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