From chemistry-request@ccl.net Sat Jul 12 16:00:20 2003 Received: from facepe.dqf.ufpe.br (facepe.dqf.ufpe.br [150.161.5.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6CK0Iqe013776 for ; Sat, 12 Jul 2003 16:00:20 -0400 Received: from dqf.ufpe.br ([150.161.5.90]) by facepe.dqf.ufpe.br (8.12.6/8.12.6) with ESMTP id h6CHQe88004603 for ; Sat, 12 Jul 2003 14:26:41 -0300 (BRT) (envelope-from sidney|at|dqf.ufpe.br) Message-ID: <3F106CEA.60806|at|dqf.ufpe.br> Date: Sat, 12 Jul 2003 17:17:46 -0300 From: Sidney Ramos de Santana User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.0.1) Gecko/20020830 X-Accept-Language: en-us, en MIME-Version: 1.0 To: CCL List Subject: NWCHEM: Natural Chemical Shielding and Natural J Coupling Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dear CCL, Please, Could someone send me any example of NWChem input for Natural Chemical Shielding and Natural J Coupling Calculations ? Thanks for any help ! Best Regards ! Sidney Ramos Graduate Program of Materials Science CCEN - UFPE From chemistry-request@ccl.net Sun Jul 13 14:07:35 2003 Received: from cornell.edu (cornell.edu [132.236.56.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6DI7Yqe012915 for ; Sun, 13 Jul 2003 14:07:34 -0400 Received: from dopey (dopey.ccmr.cornell.edu [128.84.241.121]) by cornell.edu (8.9.3p2/8.9.3) with SMTP id OAA13838 for ; Sun, 13 Jul 2003 14:07:33 -0400 (EDT) Message-ID: <001001c34969$a251cf10$79f15480-.at.-ccmr.cornell.edu> From: "Connie Chang" To: Subject: Gaussian job freezes in the exact same place Date: Sun, 13 Jul 2003 14:07:33 -0400 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000D_01C34948.1B0E2290" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_000D_01C34948.1B0E2290 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi -- I've been having a strange problem with a Gaussian freq calculation I've = been trying to run. It seems to freeze in exactly the same place. Same = iteration number for calculating an SCF energy. It's very strange. The = job doesn't die, isn't killed. There's no error message. Gaussian = seems to think it's still processing and looking at the Windows Task = manager, Microsoft seems to think it's still processing as well. But = when I check the output file and the Gaussian window itself, it's just = stuck at the same place for 12+ hours. Has anyone encountered such a problem? =20 Thanks! Connie ------=_NextPart_000_000D_01C34948.1B0E2290 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi --

I've been having a strange problem with = a Gaussian=20 freq calculation I've been trying to run. It seems to freeze = in=20 exactly the same place. Same iteration number for calculating an = SCF=20 energy. It's very strange. The job doesn't die, isn't = killed. =20 There's no error message. Gaussian seems to think it's still = processing=20 and looking at the Windows Task manager, Microsoft seems to think it's = still=20 processing as well. But when I check the output file and=20 the Gaussian window itself, it's just stuck at the same place for = 12+=20 hours.

Has anyone encountered such a = problem? =20

Thanks!

Connie

------=_NextPart_000_000D_01C34948.1B0E2290-- From chemistry-request@ccl.net Fri Jul 11 01:30:11 2003 Received: from mailb.dlut.edu.cn (mailb.dlut.edu.cn [210.83.210.3]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6B5UAqe006026 for ; Fri, 11 Jul 2003 01:30:11 -0400 Received: by mailb.dlut.edu.cn (Postfix, from userid 1001) id 8EF181655F5; Fri, 11 Jul 2003 13:30:01 +0800 (CST) Received: from david (unknown [202.118.108.67]) by mailb.dlut.edu.cn (Postfix) with ESMTP id 65A061550FC for ; Fri, 11 Jul 2003 13:30:00 +0800 (CST) From: "=?GB2312?Q?=C3=CF=B3=A4=B9=A6?=" Reply-To: cgmeng!at!dlut.edu.cn To: "chemistry!at!ccl.net" Subject: g98 compilation problems X-mailer: Foxmail 4.2 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="GB2312" Content-Transfer-Encoding: 7bit Date: Fri, 11 Jul 2003 13:32:24 +0800 Message-Id: <20030711053000.65A061550FC!at!mailb.dlut.edu.cn> X-Spam-Status: No, hits=0.0 required=5.0 tests=none version=2.55 X-Spam-Level: X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi! Everyone! When I tried to recompile my g98 according to the instruction on USER REFERENCE, I found the following errors: 07/09/03 20:24:48 T = 0.020/0.030 sec. 0 error(s) Maximum. Severity: 0 1501-510 Compilation successful for file ml109.f. rm -f ml109.f xlf -q64 -qintsize=8 -qrealsize=8 -qextname -qarch=auto -qtune=auto -qp hsinfo -qcharlen=32760 -NQ70000 -NT240000 -ND15000 -c ld: 0711-317 ERROR: Undefined symbol: .dspmv ld: 0711-317 ERROR: Undefined symbol: .dgemm ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain more information. make: 1254-004 The error code from the last command is 8. Then I tried to compile every .exe file, and found that if the .exe file calls the above 2 modules, the above errors will comes. I checked the bldg98.log and found that these 2 modules are from rs6kdum.F and they were successfully compiled, though the name of modules are: dspmv_ dgemm_ not as mentioned in the errors: dspmv dgemm I wonder why these happens, and how i can compile gaussian98 successfully. If you have met such problems, please tell me the detailed procedure to solve this problem. Sincerely yours From chemistry-request@ccl.net Mon Jul 14 04:41:19 2003 Received: from mailhost2.tudelft.nl (mailhost2.tudelft.nl [130.161.180.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6E8fIqe025436 for ; Mon, 14 Jul 2003 04:41:19 -0400 Received: from 127.0.0.1 (localhost [127.0.0.1]) by rav.antivirus (Postfix) with SMTP id 39BC3682 for ; Mon, 14 Jul 2003 10:41:18 +0200 (MEST) Received: from listserv.tudelft.nl (listserv.tudelft.nl [130.161.180.33]) by mailhost2.tudelft.nl (Postfix) with ESMTP id 30B0B681 for ; Mon, 14 Jul 2003 10:41:18 +0200 (MEST) Received: from mail.dct.tudelft.nl (tnw-dct1.dct.tudelft.nl [130.161.196.201]) by listserv.tudelft.nl (8.12.8p1/8.12.8) with ESMTP id h6E8fHkl022015 for ; Mon, 14 Jul 2003 10:41:18 +0200 (MEST) Received: from TNW-DCT1/SpoolDir by mail.dct.tudelft.nl (Mercury 1.48); 14 Jul 03 10:41:18 +0200 Received: from SpoolDir by TNW-DCT1 (Mercury 1.48); 14 Jul 03 10:41:08 +0200 From: "Martijn Zwijnenburg" Organization: Delft University of Technology (TNW-DCT) To: chemistry*at*ccl.net Date: Mon, 14 Jul 2003 10:40:58 +0200 MIME-Version: 1.0 Subject: ccl: gopenmol Message-ID: <3F1288B5.17990.1461855D@localhost> Priority: normal X-mailer: Pegasus Mail for Windows (v4.11) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body Hi, Does anybody know how to change the default values for bond-lengths in Gopenmol? I want to visualise a trajectory of a molecule but some bonds are not drawn (or dissapaer during the visualisation) because the bonds are too or become too long. Cheers, Martijn--------------------------------------------------------------- ---------- Martijn Zwijnenburg Lab. of Applied Organic Chemistry and Catalysis Delft University of Technology Julianalaan 136 2628 BL Delft The Netherlands Tel: 0031-(0)152782691 Fax: 0031-(0)152784700 e-mail: M.A.Zwijnenburg*at*tnw.tudelft.nl web page: http://come.to/tock From chemistry-request@ccl.net Mon Jul 14 05:28:46 2003 Received: from mail.uniba.it (mail.uniba.it [193.204.176.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6E9Siqe026137 for ; Mon, 14 Jul 2003 05:28:45 -0400 Received: from mozart.uniba.it (IDENT:root~at~mozart.uniba.it [193.204.184.2]) by mail.uniba.it (x.xx.x/x.xx.x) with ESMTP id h6E9LudQ017026 for ; Mon, 14 Jul 2003 11:21:56 +0200 Received: from farmo2 (farmo2.farmacia.uniba.it [193.204.179.198]) by mozart.uniba.it (8.11.0/8.11.0) with SMTP id h6E9kxi24564 for ; Mon, 14 Jul 2003 11:46:59 +0200 Message-ID: <005901c349ea$4da21a70$c6b3ccc1~at~farmacia.uniba.it> From: "Angelo Favia" To: "CCL" Subject: CCL: Running QXP on a linux cluster Date: Mon, 14 Jul 2003 11:28:36 +0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0056_01C349FB.10F8DDF0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_0056_01C349FB.10F8DDF0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCL members,=20 I am trying to run QXP on a cluster linux made of 5 nodes, but I can't. I have added the +d flag in order to do this, but the software isn't = able to find a file named 'd.ins' Does anybody have any experience about this type of calculation? Tanks in advance. Angelo. ------=_NextPart_000_0056_01C349FB.10F8DDF0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear CCL = members,=20

I am trying = to run QXP on a=20 cluster linux made of 5 nodes, but I can't.

I have added = the +d flag in=20 order to do this, but the software isn't able to find a file named=20 'd.ins'

Does anybody = have any=20 experience about this type of calculation?

Tanks in=20 advance.

Angelo.

------=_NextPart_000_0056_01C349FB.10F8DDF0-- From chemistry-request@ccl.net Sat Jul 12 22:29:44 2003 Received: from smtp7.tiki.ne.jp (smtp7.tiki.ne.jp [218.40.30.78]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6D2Thqe019561 for ; Sat, 12 Jul 2003 22:29:44 -0400 Received: from computer (da281c-141.tiki.ne.jp [218.40.28.141]) by smtp7.tiki.ne.jp (8.12.9/8.12.8) with SMTP id h6D2TYAJ038094 for ; Sun, 13 Jul 2003 11:29:41 +0900 (JST) (envelope-from tatokirai^at^mx35.tiki.ne.jp) Message-ID: <002a01c348e9$4bafd420$8d1c28da@computer> From: "Jiro Ueda" To: Subject: CCL: J.PHYS.CHEM. and J.CHEM.PHYS. Date: Sun, 13 Jul 2003 11:48:51 +0900 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0026_01C34934.BADEDA80" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 This is a multi-part message in MIME format. ------=_NextPart_000_0026_01C34934.BADEDA80 Content-Type: text/plain; charset="iso-2022-jp" Content-Transfer-Encoding: 7bit Hi All, I am sorry for my question. I would like to ask you about submitting for J.Phys.Chem. and J.Chem.Phys. in Computational Chemistry. (1) Which type of paper does J.Phys.Chem. like ? (2) Which type of paper does J.Chem.Phys. like ? (3) If one hesite to submit for JPC or JCP, which factor should be conidered ? Thanks, Jiro Ueda ------=_NextPart_000_0026_01C34934.BADEDA80 Content-Type: text/html; charset="iso-2022-jp" Content-Transfer-Encoding: quoted-printable

Hi All,

I am sorry for my question. I would = like to=20 ask you about submitting for J.Phys.Chem. and J.Chem.Phys. in = Computational=20 Chemistry.

(1) Which type of paper does = J.Phys.Chem. like=20 ?

(2) Which type of paper does = J.Chem.Phys. like=20 ?

(3) If one hesite to submit for JPC = or JCP,=20 which factor should be conidered ?

Thanks,

Jiro Ueda

------=_NextPart_000_0026_01C34934.BADEDA80-- From chemistry-request@ccl.net Sat Jul 12 05:40:07 2003 Received: from wn1.sci.kun.nl (wn1.sci.kun.nl [131.174.8.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6C9e6qe006746 for ; Sat, 12 Jul 2003 05:40:07 -0400 Received: from dialin-15.sci.kun.nl by wn1.sci.kun.nl via dialin-15.sci.kun.nl [131.174.9.15] with ESMTP id h6C9e5HW020260 (8.12.9/3.58); Sat, 12 Jul 2003 11:40:05 +0200 (MEST) From: "E.L. Willighagen (Egon)" Reply-To: egonw.-at-.sci.kun.nl To: jmol-developers.-at-.lists.sourceforge.net Subject: Jmol v7 release Date: Sat, 12 Jul 2003 11:41:28 +0200 User-Agent: KMail/1.5.1 Cc: jmol-users.-at-.lists.sourceforge.net MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Content-Disposition: inline Message-Id: <200307121141.28728.egonw.-at-.sci.kun.nl> Dear all, with some delay (due to a rather interesting drug design course last week), I am proud to announce the release v7 of Jmol. Changes since v6 A much faster implementation of the rebonding algorithm is now used. VASP and Gaussian 03 readers were added. Reading of Jaguar 4.2.77, ABINIT, and AcesII files was fixed. Many thanx to the users and the developers for noticing and fixing these issues. About Jmol Jmol is a Java molecular viewer for three-dimensional chemical structures, both molecular and condensed. Features include reading a variety of file types and output from quantum chemistry programs. Multi-frame files can be animated and normal modes displayed as calculated with quantum programs. Jmol supports Chime and Rasmol scripts, and the applet can be addressed with JavaScript. The application runs on J2SE 1.4 systems, but the applet runs even on old Java 1.1 systems, such as the Netscape 4.5/4.7 browsers. More information about the project can be found at the website, which features examples of the applet and a few screenshots of the application: http://jmol.sf.net/ Jmol is OpenSource and licensed with the GNU LGPL license. The Future Work is undergoing to hava Jmol support more file types, including output of programs which is divided over several files. In addition, a true from-scratch 3D engine is being written that will allow for even more astoundishing graphics including molecular surfaces. kind regards, Egon Willighagen From chemistry-request@ccl.net Sun Jul 13 02:25:22 2003 Received: from web20705.mail.yahoo.com (web20705.mail.yahoo.com [216.136.226.178]) by server.ccl.net (8.12.8/8.12.8) with SMTP id h6D6PLqe024222 for ; Sun, 13 Jul 2003 02:25:22 -0400 Message-ID: <20030713062521.27807.qmail{at}web20705.mail.yahoo.com> Received: from [61.152.210.129] by web20705.mail.yahoo.com via HTTP; Sat, 12 Jul 2003 23:25:21 PDT Date: Sat, 12 Jul 2003 23:25:21 -0700 (PDT) From: Zhu ZX Subject: Question about TDDFT/B3LYP and conjugated polymer To: chemistry{at}ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-677008679-1058077521=:27432" --0-677008679-1058077521=:27432 Content-Type: text/plain; charset=us-ascii Hi all, My present problem is about the TDDFT with B3LYP functional and conjugated polymer. I did some investigate on some derivations of pyrrole and thiophene oligomers using TDDFT with B3LYP functional. The band gaps(transition energy from the ground state to the first dipole-allowed excited state) of the corresponding polymers obtained by oligomer extrapolation are in good agreement with the experimental data within 0.15ev. But the conventional functionals are local(the potential is a function of the local density or the local gradient) and are not suited to describe delocalized features. This can lead to severe errors in the simulation. (see CHEMPHYSCHEM 2003,3,292) However, some reports also considered the TDDFT with B3LYP is a relatively reliable tool for evaluating of the transition energies of low-lying excited states.(J Phys.Chem.A 2001,105,451; J Chem. Phys. 1998,108(11),4439) Now I want to know why the TDDFT/B3lyp does not suffer from the drawbacks of local approximations to describe the ultranonlocal features. Thank you very much! Sincerely yours, Su Xing zzxccl{at}yahoo.com --------------------------------- Do you Yahoo!? SBC Yahoo! DSL - Now only $29.95 per month! --0-677008679-1058077521=:27432 Content-Type: text/html; charset=us-ascii

Hi all,
My present problem is about the TDDFT with B3LYP functional and conjugated polymer. I did some investigate on some derivations of pyrrole and thiophene oligomers using TDDFT with B3LYP functional. The band gaps(transition energy from the ground state to the first dipole-allowed excited state) of the corresponding polymers obtained by oligomer extrapolation are in good agreement with the experimental data within 0.15ev. But the conventional functionals are local(the potential is a function of the local density or the local gradient) and are not suited to describe delocalized features. This can lead to severe errors in the simulation. (see CHEMPHYSCHEM 2003,3,292) However, some reports also considered the TDDFT with B3LYP is a relatively reliable tool for evaluating of the transition energies of low-lying excited states.(J Phys.Chem.A 2001,105,451; J Chem. Phys. 1998,108(11),4439) Now I want to know why the TDDFT/B3lyp does not suffer from the drawbacks of local approximations to describe the ultranonlocal features. Thank you very much!
Sincerely yours,
Su Xing
zzxccl{at}yahoo.com

Do you Yahoo!?
SBC Yahoo! DSL - Now only $29.95 per month! --0-677008679-1058077521=:27432-- From chemistry-request@ccl.net Sun Jul 13 02:27:24 2003 Received: from gip2.u-picardie.fr (gip2.u-picardie.fr [193.49.184.4]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6D6RNqe024287 for ; Sun, 13 Jul 2003 02:27:24 -0400 Received: by gip2.u-picardie.fr (Postfix, from userid 33) id A83DC809; Sun, 13 Jul 2003 08:27:22 +0200 (CEST) To: chemistry~at~ccl.net Subject: Info about Crystal98 Message-ID: <1058077642.3f10fbca9bd96~at~webmail.u-picardie.fr> Date: Sun, 13 Jul 2003 08:27:22 +0200 (CEST) From: FyD MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: IMP/PHP IMAP webmail program 2.2.6 Dear All, We plan to buy "Crystal98". http://www.chimifm.unito.it/teorica/crystal/crystal.html However, I do have a question: Which Crystal98 version should I select when I order it: the single or double precision version ? We plan to use Crystal98 on our LINUX cluster and on our SGIs; in fact, on different UNIX platforms. Thank you very much, best regards, Francois From jkl@ccl.net Wed Jul 9 22:25:05 2003 -0400 Message-Id: <200307100216.KAA19145_at_mx1.ustc.edu.cn> Date: Thu, 10 Jul 2003 10:18:18 +0800 From: Reply-To: dxl_at_mail.ustc.edu.cn To: chemistry_at_ccl.net Subject: Fw: Help:stable and freq calculation in g98 Dear CCLs In B3LYP calculations with different Key words,I got three SCF energies (the symmetry is D{inf}h ): Key words energies(Hartree) opt -285.765847272 freq -285.765847272 (guess=read from opt) (1) stable=opt -285.782563187 freq -285.055421726 (guess=read from stable=opt) (2) I think this freq(2) calculation is wrong,because it has a bigger energy and a virtual vibrational frequencies. Does the freq(1) give the correct vibrational frequencies ? Thank you for your help! Ding Xunlei 2003-07-10 ______________________________________________ Ding Xunlei, Ph.D. Candidate Open Laboratory of Bond Selective Chemistry University of Science & Technology of China Hefei, Anhui 230026, P.R.China Tel.: 0086-551-3603418 Fax.: 0086-551-3602969 E-mail: dxl_at_mail.ustc.edu.cn Http://www.bsc.ustc.edu.cn/~dxl = = = = = = = = = = = = = = = = = = = = From chemistry-request@ccl.net Mon Jul 14 17:30:02 2003 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6ELU2qe010795 for ; Mon, 14 Jul 2003 17:30:02 -0400 Received: from [165.91.178.2] (HELO yubolab01) by mail.chem.tamu.edu (CommuniGate Pro SMTP 4.1b7) with SMTP id 298416 for chemistry^at^ccl.net; Mon, 14 Jul 2003 16:30:02 -0500 Message-ID: <001b01c34a4f$0f24fd20$02b25ba5@yubolab01> From: "Yubo Fan" To: References: <001001c34969$a251cf10$79f15480^at^ccmr.cornell.edu> Subject: Frequency analysis failure Date: Mon, 14 Jul 2003 16:29:51 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0018_01C34A25.263CA5A0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_0018_01C34A25.263CA5A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, everyone, We encountered some strange situation when we did some frequency = calculations on G98. Frequency calculations failed on the last step = (Link 703) for several time. I've not got any information about this = failure. G98 just quits. Any advice? Thanks in advance. Yubo =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Dr. Yubo Fan Email: yubofan^at^mail.chem.tamu.edu Department of Chemistry Tel: 1-979-845-7222 Texas A&M University College Station, TX 77843 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D ------=_NextPart_000_0018_01C34A25.263CA5A0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Hi, everyone,

We encountered some strange situation = when we did=20 some frequency calculations on G98. Frequency calculations failed = on the=20 last step (Link 703) for several time. I've not got any = information about=20 this failure. G98 just quits. Any advice?

Thanks in advance.

Yubo

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Dr. Yubo=20 Fan &nbs= p; =20 Email: yubofan^at^mail.chem.tamu.edu=
Department=20 of Chemistry Tel: 1-979-845-7222
Texas = A&M=20 University
College Station, TX=20 77843
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

------=_NextPart_000_0018_01C34A25.263CA5A0-- From chemistry-request@ccl.net Mon Jul 14 17:49:34 2003 Received: from srvus010.unitedcatalysts.com (srvus010.unitedcatalysts.com [208.23.162.8] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with SMTP id h6ELnYqe011180 for ; Mon, 14 Jul 2003 17:49:34 -0400 Received: by lvlxch02.ntdomain.americas.sc-world.com with Internet Mail Service (5.5.2653.19) id ; Mon, 14 Jul 2003 17:46:32 -0400 Message-ID: <5CF08BBFE6DE97478C1E76E654CAF90801BC0D2E^at^lvlxch02.ntdomain.americas.sc-world.com> From: "Shobe, Dave" To: "'Jiro Ueda'" , chemistry^at^ccl.net Subject: RE: J.PHYS.CHEM. and J.CHEM.PHYS. Date: Mon, 14 Jul 2003 17:46:22 -0400 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: multipart/mixed; boundary="----=_NextPartTM-000-27e4d578-6d3e-4012-8c2b-d7280d9997f7" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------=_NextPartTM-000-27e4d578-6d3e-4012-8c2b-d7280d9997f7 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C34A51.5E013650" ------_=_NextPart_001_01C34A51.5E013650 Content-Type: text/plain; charset="iso-2022-jp" (1) Which type of paper does J.Phys.Chem. like ? (2) Which type of paper does J.Chem.Phys. like ? Probably the best way to answer questions like these is to browse recent issues of the journals and see whether papers similar to yours have been published there. You can also read the "about this journal" pages on the journal web site. These are typically not displayed prominently on the journal home page, so here are the descriptions for the journals in question: JPC:A publishes studies on molecules (dynamics, spectroscopy, gaseous clusters, molecular beams, kinetics, atmospheric and environmental physical chemistry, molecular structure, bonding, quantum chemistry, and general theory). JPC:B publishes studies on materials (nanostructures, micelles, macro-molecules, statistical mechanics and thermodynamics of condensed matter, biophysical chemistry, and general physical chemistry), as well as studies on the structure and properties of surfaces and interfaces. The purpose of The Journal of Chemical Physics (JCP) is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. Just as the Journal must expand into new areas, some areas once covered by the Journal will no longer be appropriate. The criteria for whether a subject is appropriate for JCP are whether there exists a significant number of readers that are active in the field and whether these readers are most likely to find the manuscript if it is published in JCP. If the bulk of the literature in a field is published in other journals with only an occasional article in JCP, the subject is not appropriate for the Journal even if at one time the literature on that subject appeared primarily in JCP. (3) If one hesite to submit for JPC or JCP, which factor should be conidered ? Then you should publish in Physical Chemistry Chemical Physics. ;-) --David Shobe Sud-Chemie Inc. phone (502) 634-7409 fax (502) 634-7724 email dshobe "at" sud-chemieinc.com Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Jiro Ueda [mailto:tatokirai^at^mx35.tiki.ne.jp] Sent: Saturday, July 12, 2003 10:49 PM To: chemistry^at^ccl.net Subject: CCL:J.PHYS.CHEM. and J.CHEM.PHYS. Hi All, I am sorry for my question. I would like to ask you about submitting for J.Phys.Chem. and J.Chem.Phys. in Computational Chemistry. (1) Which type of paper does J.Phys.Chem. like ? (2) Which type of paper does J.Chem.Phys. like ? (3) If one hesite to submit for JPC or JCP, which factor should be conidered ? Thanks, Jiro Ueda ------_=_NextPart_001_01C34A51.5E013650 Content-Type: text/html; charset="iso-2022-jp"

(1) Which type of paper does J.Phys.Chem. like ?

(2) Which type of paper does J.Chem.Phys. like ?

Probably the best way to answer questions like these is to browse recent issues of the journals and see whether papers similar to yours have been published there. You can also read the "about this journal" pages on the journal web site. These are typically not displayed prominently on the journal home page, so here are the descriptions for the journals in question:

JPC:A publishes studies on molecules (dynamics, spectroscopy, gaseous clusters, molecular beams, kinetics, atmospheric and environmental physical chemistry, molecular structure, bonding, quantum chemistry, and general theory).

JPC:B publishes studies on materials (nanostructures, micelles, macro-molecules, statistical mechanics and thermodynamics of condensed matter, biophysical chemistry, and general physical chemistry), as well as studies on the structure and properties of surfaces and interfaces.

The purpose of The Journal of Chemical Physics (JCP) is to bridge a gap between journals of physics and journals of chemistry by publishing quantitative research based on physical principles and techniques, as applied to "chemical" systems. Just as the fields of chemistry and physics have expanded, so have chemical physics subject areas, which include polymers, materials, surfaces/interfaces, and biological macromolecules, along with the traditional small molecule and condensed phase systems. Just as the Journal must expand into new areas, some areas once covered by the Journal will no longer be appropriate. The criteria for whether a subject is appropriate for JCP are whether there exists a significant number of readers that are active in the field and whether these readers are most likely to find the manuscript if it is published in JCP. If the bulk of the literature in a field is published in other journals with only an occasional article in JCP, the subject is not appropriate for the Journal even if at one time the literature on that subject appeared primarily in JCP.

(3) If one hesite to submit for JPC or JCP, which factor should be conidered ?

Then you should publish in Physical Chemistry Chemical Physics. ;-)

--David Shobe
Süd-Chemie Inc.
phone (502) 634-7409
fax (502) 634-7724
email dshobe "at" sud-chemieinc.com

Don't bother flaming me: I'm behind a firewall.

-----Original Message-----
From: Jiro Ueda [mailto:tatokirai^at^mx35.tiki.ne.jp]
Sent: Saturday, July 12, 2003 10:49 PM
To: chemistry^at^ccl.net
Subject: CCL:J.PHYS.CHEM. and J.CHEM.PHYS.

Hi All,

I am sorry for my question. I would like to ask you about submitting for J.Phys.Chem. and J.Chem.Phys. in Computational Chemistry.

(1) Which type of paper does J.Phys.Chem. like ?

(2) Which type of paper does J.Chem.Phys. like ?

(3) If one hesite to submit for JPC or JCP, which factor should be conidered ?

Thanks,

Jiro Ueda

------_=_NextPart_001_01C34A51.5E013650-- ------=_NextPartTM-000-27e4d578-6d3e-4012-8c2b-d7280d9997f7-- From chemistry-request@ccl.net Mon Jul 14 20:39:11 2003 Received: from marcy.nas.nasa.gov (marcy.nas.nasa.gov [129.99.113.17]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h6F0dAqe014648 for ; Mon, 14 Jul 2003 20:39:11 -0400 Received: from localhost (ioana@localhost) by marcy.nas.nasa.gov (8.11.7+Sun/8.11.7/NAS-6n) with ESMTP id h6F0cxq10062; Mon, 14 Jul 2003 17:38:59 -0700 (PDT) Date: Mon, 14 Jul 2003 17:38:58 -0700 (PDT) From: Ioana Cozmuta To: amber^at^scripps.edu, Computational Chemistry List Subject: question on LJ parameters for molecules Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I would like to know where is the best place to look for Lennard Jones parameters for molecules (and not atoms) for example for CH_3CN, HC_3N, C_2H_5N. Thus I need LJ sigma and epsilon parameters for molecules and not individual atoms. Any reference, link, suggestion would be more than helpful! THanks, Ioana **************************************************************************** * Ioana Cozmuta, PhD * * * NASA-AMES Research Center * "Gravitation can not be held responsible* * Mail Stop 230-3 * for people falling in love" * * Moffet Field,CA 94035 * * * phone: (650) 604-0993 * Albert Einstein* * fax: (650) 604-0350 * (1879-1955) * ****************************************************************************