CCL:G: G09 problem with large-core SD ECP (MWB53 for Gd)
- From: "Jamin Krinsky" <jamink]![berkeley.edu>
- Subject: CCL:G: G09 problem with large-core SD ECP (MWB53 for
Gd)
- Date: Fri, 5 Feb 2010 13:33:47 -0500
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