From owner-chemistry@ccl.net Tue Nov  5 12:00:00 2013
From: "Milinda Samaraweera milinda49-.-yahoo.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: two layer oniom calculation with pseudopotentials
Message-Id: <-49300-131105114303-9312-XE9JAWaPxR/RScLgsZTP2g|a|server.ccl.net>
X-Original-From: "Milinda  Samaraweera" <milinda49**yahoo.com>
Date: Tue, 5 Nov 2013 11:43:02 -0500


Sent to CCL by: "Milinda  Samaraweera" [milinda49#,#yahoo.com]
Hi All.

Im trying to run a two layer oniom calculations (QM/MM) with pseudopotentials for Hg atom. My Input is

%nprocshared=8
# opt oniom(m06l/gen:uff) scrf=(solvent=water,oniompcm=x) nosymm int=ultrafine scf=(tight,vshift=100,maxcyc=512) pseudo=read

title

charge/mul
specification of the molecule

6-311++g(3df,3pd)
****
Hg 0
LANL2DZ
****

Hg 0
LANL2DZ

end

It gave me an error

Unrecognized potential number           6 in GetPot.
 Error termination via Lnk1e in /usr/local/g09/l301.exe at Mon Nov  4 14:21:55 2013.
 Job cpu time:  0 days  0 hours  0 minutes  1.8 seconds.
 File lengths (MBytes):  RWF=     15 Int=      0 D2E=      0 Chk=      1 Scr=      1

I also tried genecp it does not work as well

Please help

Best
Milinda