CCL: two layer oniom calculation with pseudopotentials
- From: "Milinda Samaraweera"
<milinda49**yahoo.com>
- Subject: CCL: two layer oniom calculation with
pseudopotentials
- 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