From chemistry-request@ccl.net Fri Dec 12 22:37:26 2003 Received: from col-msxproto2.col.missouri.edu (col-msxproto2.col.missouri.edu [128.206.3.152]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hBD3at8a015292 for ; Fri, 12 Dec 2003 22:36:55 -0500 Received: from mizzou.edu ([128.206.124.129]) by col-msxproto2.col.missouri.edu over TLS secured channel with Microsoft SMTPSVC(5.0.2195.6673); Fri, 12 Dec 2003 21:36:51 -0600 Message-ID: <3FDA896C.4020209)at(mizzou.edu> Disposition-Notification-To: Lorant Janosi Date: Fri, 12 Dec 2003 21:37:16 -0600 From: Lorant Janosi User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en, ro, hu MIME-Version: 1.0 To: Computational Chemistry List Subject: ZINDO with point charges summary Content-Type: multipart/alternative; boundary="------------040703000109060501090702" X-OriginalArrivalTime: 13 Dec 2003 03:36:51.0950 (UTC) FILETIME=[58D2C0E0:01C3C12A] X-Spam-Status: No, hits=1.4 required=7.0 tests=HTML_10_20,HTML_MESSAGE,USER_AGENT_MOZILLA_UA,X_ACCEPT_LANG version=2.55 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multi-part message in MIME format. --------------040703000109060501090702 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dear CCL, Here is a summary of responses regarding my question: Dear CCL's, I would like to do some ZINDO calculations on a system that has point charges included. Does anyone know a software that does that, because I know gaussian 98/03 cannot do this (I tried & does not work; g03 is specifiying that this is not possible, too). Or, how could I do some other semiempirical calculations of excited states on a system with point charges? Thanks a lot. Lori. RESPONSES: ------------------------------------------------------------------------ Dear Lorant, You can do it in HyperChem. First, you place hydrogens where you want to place charges, then you select them (one by one) and set a formal charge you need (it can be any positive or negative number). Then you deselect them and select your molecular system. Then you start the calculation! As far as I know, these hydrogen are not included in the calculation (as hydrogens) if they are not selected. Instead, they are included as point charges. Best regards, Igor. ------------------------------------------------------------------------ I'm not sure these are the same thing, but MOPAC has a "particle" called a "sparkle", which is a massless, orbital-less point of pure charge. They can be used inter alia as counterions or to create a shaped, charged field. I haven't worked with excited states very much in MOPAC, but I know of no reason why these could not be used (they are considered part of the molecule). If this is what you have in mind, check the MOPAC manual (version 6 is my favorite, and the best documented) for additional information, or get back to me. Cheers, Steve ------------------------------------------------------------------------ Dear Lori, My software package 'QuChem' can do calculation for any multiplicity states ( except excited singlet - it was not necessary for me) with array of point charges. Best wishes Dr. Vladimir Khavryutchenko e-mail: vkhavr)at(compchem.kiev.ua 05 Dec. 2003 ------------------------------------------------------------------------ Thanks to you all, Lori. --------------040703000109060501090702 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL,

Here is a summary of responses regarding my question:

Dear CCL's,

I would like to do some ZINDO calculations on a system that has point charges included. Does anyone know a software that does that, because I know gaussian 98/03 cannot do this (I tried & does not work; g03 is specifiying that this is not possible, too).
Or, how could I do some other semiempirical calculations of excited states on a system with point charges?

Thanks a lot.
Lori.

RESPONSES:
Dear Lorant,
You can do it in HyperChem. First, you place hydrogens where you want to place charges, then you select them (one by one) and set a formal charge you need (it can be any positive or negative number). Then you deselect them and select your molecular system. Then you start the calculation! As far as I know, these hydrogen are not included in the calculation (as hydrogens) if they are not selected. Instead, they are included as point charges.

Best regards,
Igor.
I'm not sure these are the same thing, but MOPAC has a "particle" called a "sparkle", which is a massless, orbital-less point of pure charge. They can be used inter alia as counterions or to create a shaped, charged field. I haven't worked with excited states very much in MOPAC, but I know of no reason why these could not be used (they are considered part of the molecule). If this is what you have in mind, check the MOPAC manual (version 6 is my favorite, and the best documented) for additional information, or get back to me.

Cheers,
Steve
Dear Lori,
 
My software package 'QuChem' can do calculation for any multiplicity states ( except excited singlet - it was not necessary for me) with array of point charges.
 
Best wishes
Dr. Vladimir Khavryutchenko
05 Dec. 2003


Thanks to you all,
Lori.

--------------040703000109060501090702-- From chemistry-request@ccl.net Sun Dec 14 05:17:34 2003 Received: from staff.xmu.edu.cn (xmu.edu.cn [210.34.0.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hBEAGv8a007727 for ; Sun, 14 Dec 2003 05:17:00 -0500 Received: from zjcao ([210.34.15.230]) (authenticated bits=0) by staff.xmu.edu.cn (8.12.9/8.12.9) with ESMTP id hBEANH5r008478 for ; Sun, 14 Dec 2003 18:23:18 +0800 (CST) Message-ID: <005201c3c22b$6b7c0ce0$e60f22d2@zjcao> Reply-To: "Zhiji Cao" From: "Zhiji Cao" To: Subject: Problem with PCM in G98 Date: Sun, 14 Dec 2003 18:17:02 +0800 Organization: Department of Chemistry, Xiamen University, PR China MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_004F_01C3C26E.78D40DA0" 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 X-Spam-Status: No, hits=5.1 required=7.0 tests=BASE64_ENC_TEXT,RCVD_IN_OSIRUSOFT_COM,X_OSIRU_OPEN_RELAY version=2.55 X-Spam-Level: ***** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multi-part message in MIME format. ------=_NextPart_000_004F_01C3C26E.78D40DA0 Content-Type: text/plain; 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Sat, 13 Dec 2003 10:52:11 -0500 Received: from vimp1.rdg.ac.uk ([134.225.16.90]) by vimg1.rdg.ac.uk (Exim: gateway) with esmtp id 1AVC3t-0005fG-00 for CHEMISTRY!at!www.ccl.net; Sat, 13 Dec 2003 15:52:09 +0000 Received: from vimh1.rdg.ac.uk ([134.225.16.83]) by vimp1.rdg.ac.uk (Exim: virusscanner) with esmtp id 1AVC3n-0006uH-00 for CHEMISTRY!at!www.ccl.net; Sat, 13 Dec 2003 15:52:03 +0000 Received: from suts1-p3.rdg.ac.uk ([134.225.114.3] helo=reading.ac.uk) by vimh1.rdg.ac.uk (Exim: host) with asmtp id 1AVC3m-0002ZO-00 for CHEMISTRY!at!www.ccl.net; Sat, 13 Dec 2003 15:52:03 +0000 Message-ID: <3FDB35D8.C59434A4!at!reading.ac.uk> Date: Sat, 13 Dec 2003 15:52:56 +0000 From: David Price X-Mailer: Mozilla 4.79 [en] (Win98; U) X-Accept-Language: en MIME-Version: 1.0 To: Comp Chem Mailing List Subject: Gaussian error : any help? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Scanner: exiscan *1AVC3n-0006uH-00*yfbpi.vYZcA* (The University of Reading) X-Spam-Status: No, hits=3.4 required=7.0 tests=RCVD_IN_OSIRUSOFT_COM,USER_AGENT_MOZILLA_XM,X_ACCEPT_LANG, X_OSIRU_OPEN_RELAY version=2.55 X-Spam-Level: *** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear CCLers, I have this error reoccuring with a number of different calculations sometimes at the beginning sometimes after a day or so calculation time. Any help? Error termination request processed by link 9999. Error termination via Lnk1e in /prod/codes/castep/gaussian/g03/l9999.exe at Sun Nov 30 06:45:11 2003. Job cpu time: 0 days 5 hours 16 minutes 17.5 seconds. -- ------------------------------------------------------------------------ Dr. David W. Price MA CChem MRSC Tel: +44 (0)118 982 5087 Visiting Research Fellow, Department of Chemistry, Fax: +44 (0)118 982 5024 University of Reading, mailto:d.w.price!at!reading.ac.uk Whiteknights, READING RG6 6AD U.K. ------------------------------------------------------------------------ From chemistry-request@ccl.net Sun Dec 14 12:57:25 2003 Received: from web15409.mail.cnb.yahoo.com (web15409.mail.cnb.yahoo.com [202.43.216.212]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hBEHuq8a020242 for ; Sun, 14 Dec 2003 12:56:53 -0500 Message-ID: <20031214175650.13646.qmail/at/web15409.mail.cnb.yahoo.com> Received: from [61.234.56.215] by web15409.mail.cnb.yahoo.com via HTTP; Mon, 15 Dec 2003 01:56:50 CST Date: Mon, 15 Dec 2003 01:56:50 +0800 (CST) From: =?gb2312?q?Jinsong=20Zhao?= Subject: CCL: solvent effect using semiempirical methods To: CCL MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=5.0 required=7.0 tests=DATE_IN_PAST_12_24,RCVD_IN_OSIRUSOFT_COM,RCVD_IN_RFCI, X_OSIRU_OPEN_RELAY version=2.55 X-Spam-Level: ***** X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear all, I wonder whether these is any software (prefer a free one) that can calculate the solvent effect using semiempiricla methods. I know it could be calculated with MOPAC97 (maybe MOPAC93?) and higer version. However, they are commercial software now. Furthermore, MOPAC97 can not run on PC. Any suggestion will be appreciated. Best regards, Jinsong ===== (Mr.) Jinsong Zhao Ph.D. Candidate School of the Environment Nanjing University No.22 Hankou Road, Najing 210093 P.R. China E-mail: zh_jinsong/at/yahoo.com.cn __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com