RE: ONIOM Problems with "gen" keyword
- From: "Shobe, David"
<dshobe..at..sud-chemieinc.com>
- Subject: RE: ONIOM Problems with "gen" keyword
- Date: Mon, 22 Nov 2004 11:10:17 -0500
It looks like you have the basis set information after the pseudopotential
information. The basis set information should come *before* the pseudopotential
information.
--David Shobe, Ph.D., M.L.S.
S|d-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724
Don't bother flaming me: I'm behind a firewall.
-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request..at..ccl.net]On
Behalf Of Jonathan T. Lyon
Sent: Friday, November 19, 2004 2:42 PM
To: chemistry..at..ccl.net
Subject: CCL:ONIOM Problems with "gen" keyword
Hi All,
I'm having troubles running an ONIOM calculation on a M-C60 compound. This is
part of my input:
%chk=oniom-BS
# oniom(B3LYP/gen:AM1) pseudo=read scf=qc opt freq
oniom-BS
0 2
X1
X2 X1 1.
X3 X1 1. X2 90.
X4 X1 1. X2 90. X3 180. 0
X5 X1 1. X3 C1 X2 0. 0
X6 X1 1. X3 C1 X5 C2 0
X7 X1 1. X3 C1 X5 C3 0
X8 X1 1. X3 C1 X5 -C2 0
X9 X1 1. X3 C1 X5 -C3 0
X10 X1 1. X4 C1 X2 180. 0
X11 X1 1. X4 C1 X10 C2 0
X12 X1 1. X4 C1 X10 C3 0
X13 X1 1. X4 C1 X10 -C2 0
X13 X1 1. X4 C1 X10 -C2 0
X14 X1 1. X4 C1 X10 -C3 0
C15 X1 R X3 A X5 0. 0 H
C16 X1 R X3 A X6 0. 0 H
C17 X1 R X3 A X7 0. 0 L
C18 X1 R X3 A X8 0. 0 H
C19 X1 R X3 A X9 0. 0 L
C20 X1 R X5 A X3 0. 0 H
C21 X1 R X5 A X3 C2 0 H
C22 X1 R X5 A X3 C3 0 L
C23 X1 R X5 A X3 -C2 0 H
C24 X1 R X5 A X3 -C3 0 L
C25 X1 R X6 A X3 0. 0 L
C26 X1 R X6 A X3 C2 0 L
>................................
C71 X1 R X14 A X4 C2 0 L
C72 X1 R X14 A X4 C3 0 L
C73 X1 R X14 A X4 -C2 0 L
C74 X1 R X14 A X4 -C3 0 L
X75 X1 1. X3 B X2 0. 0
Cu75 X1 5.2 X75 0. X3 B 1 H
R 3.52429
A 20.5346
B 31.71747441
C1 63.434948823
C2 72.0
C3 144.0
Cu 0
sdd
C 0
6-311++G**
****
Cu 0
sdd
****
Whe I run the calculations, I get the following error:
Warning! Cu atom 61 has 11 valence electrons but only 4 basis functions.
This is less than a minimal basis set!
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 61 NActive= 61 NUniq= 18 SFac= 5.66D+00 NAtFMM= 60 Big=F
Leave Link 301 at Fri Nov 19 09:59:21 2004, MaxMem= 6291456 cpu: 0.4
(Enter /uva/lib/gaussian/g03/l401.exe)
Simple Huckel Guess.
NBasis= 244 NMin= 249 so simple Huckel guess is impossible.
Error termination via Lnk1e in /uva/lib/gaussian/g03/l401.exe at Fri Nov 19 09
59:23 2004.
Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds.
File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 1 Scr=
1
I've discovered that the pseudopotential being read needs to be given before the
basis sets (otherwise I get an error that 6-311++G** is an unknown
pseudopotential), but the program still is having troubles reading the correct
basis set. Is there something special I need to do to use both the ONIOM
program and the "gen" keyword? Thanks,
Jon Lyon
jtl3z..at..virginia.edu
-= This is automatically added to each message by the mailing script =-
To send e-mail to subscribers of CCL put the string CCL: on your Subject: line
and send your message to: CHEMISTRY..at..ccl.net
Send your subscription/unsubscription requests to:
CHEMISTRY-REQUEST..at..ccl.net
HOME Page: http://www.ccl.net
| Jobs Page: http://www.ccl.net/jobs
If your mail is bouncing from CCL.NET domain send it to the maintainer:
Jan Labanowski, jlabanow..at..nd.edu (read about it on CCL Home Page)
-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+