From owner-chemistry@ccl.net Fri Feb 3 15:51:00 2006 From: "Shobe, David dshobe * sud-chemieinc.com" To: CCL Subject: CCL:G: LANL2DZ calculation Message-Id: <-30779-060203144811-22308-D+F/C9NcgbCixHzLA7aphg]=[server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 3 Feb 2006 20:47:56 +0100 MIME-Version: 1.0 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 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 e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you.