CCL:G: LANL2DZ calculation

 Sent to CCL by: "Shobe, David" [dshobe|a|sud-chemieinc.com]
 Since you're NOT changing the pseudopotential, but using the standard LANL2DZ
 pseudopotential, you can just put LANL2DZ for the pseudo=read input.  This will
 avoid any formatting errors.
 --David Shobe, Ph.D., M.L.S.
 Süd-Chemie, Inc.
 phone (502) 634-7409
 fax (502) 634-7724
 Don't bother flaming me: I'm behind a firewall.
 -----Original Message-----
 > From: owner-chemistry : ccl.net [mailto:owner-chemistry :
 ccl.net]
 Sent: Thursday, February 02, 2006 11:30 PM
 To: Shobe, David
 Subject: CCL:G: LANL2DZ calculation
 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. : .cam.ac.uk>
 To:  zhijw. : .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?http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txtThis
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