Sent to CCL by: "zjwu" [zjwu- -imr.edu]
Dear O'Boyle,
Thank you very much for your information. I have checked the website you
provided, and found that for transition metals, the d and p polarization
functions are still needed to be input manually, similar to f polarizations.
Here in the following, I list my input files, and hope you or someone else can
give me more suggeastions.
Input file:
-------------------
#p b3lyp/gen gfinput pseudo=read opt scf(maxcycle=1024)
Title Card Required
0 5
C
W 1 R
R 2.0
C 0
6-311++g(df)
****
W 0
S 3 1.00
.2137000000D+01 -.1391615001D+01
.1347000000D+01 .1751026001D+01
.4366000000D+00 .4694647003D+00
S 4 1.00
.2137000000D+01 .1298509209D+01
.1347000000D+01 -.1810243292D+01
.4366000000D+00 -.1084453175D+01
.1883000000D+00 .1258062203D+01
S 1 1.00
.5180000000D-01 .1000000000D+01
P 3 1.00
.3005000000D+01 -.2405563124D+00
.1228000000D+01 .7364092379D+00
.4415000000D+00 .4881487251D+00
P 2 1.00
.4010000000D+00 -.1497499457D+00
.9000000000D-01 .1070746327D+01
P 1 1.00
.2800000000D-01 .1000000000D+01
D 2 1.00
.9519000000D+00 .4985264991D+00
.3270000000D+00 .6111109988D+00
D 1 1.00
.1054000000D+00 .1000000000D+01
F 1 1.00
.8230000000D+00 .1000000000D+01
****
W 0
S 3 1.00
.2137000000D+01 -.1391615001D+01
.1347000000D+01 .1751026001D+01
.4366000000D+00 .4694647003D+00
S 4 1.00
.2137000000D+01 .1298509209D+01
.1347000000D+01 -.1810243292D+01
.4366000000D+00 -.1084453175D+01
.1883000000D+00 .1258062203D+01
S 1 1.00
.5180000000D-01 .1000000000D+01
P 3 1.00
.3005000000D+01 -.2405563124D+00
.1228000000D+01 .7364092379D+00
.4415000000D+00 .4881487251D+00
P 2 1.00
.4010000000D+00 -.1497499457D+00
.9000000000D-01 .1070746327D+01
P 1 1.00
.2800000000D-01 .1000000000D+01
D 2 1.00
.9519000000D+00 .4985264991D+00
.3270000000D+00 .6111109988D+00
D 1 1.00
.1054000000D+00 .1000000000D+01
F 1 1.00
.8230000000D+00 .1000000000D+01
****
Please note that the basis set for W is the standard basis set LANL2DZ in
Gaussian except F component. F Component is added manually. For standard basis
set without F components, it looks like:
#p b3lyp/gen gfinput pseudo=read opt scf(maxcycle=1024)
Title Card Required
0 5
C
W 1 R
R 2.0
C 0
6-311++g(df)
****
W 0
LANL2DZ
****
W 0
LANL2DZ
this job works perfectly.
But I run the job with F component included, I met the following error
message:
------------
WANTED AN INTEGER AS INPUT.
FOUND A FLOATING POINT NUMBER AS INPUT.
S 3 1.00
Error termination via Lnk1e in /opt/g03/g03/l301.exe at Thu Feb 2 17:53:53 200
6.
Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds.
------------
I think this is related to the format of the basis set, but do not know how to
remedy it.
I appreaciate very much if you have any suggestions.
Thank you.
Z. J. Wu
--------------------------------------------------------------------------------
From: Noel O'Boyle <no228.\a/.cam.ac.uk>
To: zhijw.\a/.hotmail.com
Subject: Re: CCL: LANL2DZ calculation
Date: Thu, 02 Feb 2006 08:59:13 +0000
Have you seen "LanL2DZdp ECP" at
http://www.emsl.pnl.gov/forms/basisform.html? Does this help
to give you
ideas?>