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



 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-x-berkeley.edu, 510-643-0616
 http://glab.cchem.berkeley.edu