From chemistry-request@ccl.net Fri Sep 5 03:38:36 2003 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h857c4B8005215 for ; Fri, 5 Sep 2003 03:38:05 -0400 Received: from [136.206.1.18] by hawk.dcu.ie with HTTP; Fri, 5 Sep 2003 08:37:56 +0100 Date: Fri, 5 Sep 2003 08:37:56 +0100 Message-ID: <3F335BC000013B9C..at..hawk.dcu.ie> In-Reply-To: From: "Noel O'Boyle" Subject: RE: CCL:density matrix printout in g98 To: Fan.Huajun..at..epamail.epa.gov Cc: chemistry..at..ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=-0.5 required=7.0 tests=IN_REP_TO version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h857caB8005227 Hello Huajun, You need to include "POP=FULL IOP(3/33=1)" in the route section, in order to get a printout of the overlap matrix. Be warned: this will give a large output file. You may also be interested in: http://www.cup.uni-muenchen.de/oc/zipse/lv18099/mull1.html which explains some of the Mulliken analysis output data. Noel >-- Original Message -- >Date: Thu, 04 Sep 2003 10:13:55 -0400 >From: Fan.Huajun..at..epamail.epa.gov >Subject: CCL:density matrix printout in g98 >To: chemistry..at..ccl.net > > > > > > >Hi All > >I tried to extract the overlap matrix out of check point file and have >no clue how to get it simple way. Here is what happened: > >I had two calculations. One is for a smaller molecular, the overlap >matrix is printed after the eigenvalues and before the "total atomic >charge". It also is put into a table of condense-to-atom format. here is >the example: Condensed to atoms (all electrons): >1 2 3 4 5 6 >1 C 5.218776 .307077 -.011311 -.013193 -.060074 .008774 >2 C .307077 5.303976 .327129 -.107374 -.007505 -.000374 >3 C -.011311 .327129 4.480786 .363461 .016396 .004622 >4 C -.013193 -.107374 .363461 5.369341 .468097 -.062622 >5 C -.060074 -.007505 .016396 .468097 4.742781 .365727 >6 C .008774 -.000374 .004622 -.062622 .365727 5.181790 > > >However, for the larger molecular, it is not output by default (maybe it >is too large the size). and if I use guess=read, only and pop=full to >extract the information out, it gives the following format: Full >Mulliken population analysis: 1 >2 3 4 5 1 1 N 1S 2.05972 >2 2S -0.02424 0.39472 3 2PX 0.00000 >0.00000 0.46976 4 2PY 0.00000 0.00000 0.00000 >0.60856 5 2PZ 0.00000 0.00000 0.00000 0.00000 >0.52927 6 3S -0.03594 0.33552 0.00000 0.00000 >0.00000 7 3PX 0.00000 0.00000 0.11921 0.00000 >0.00000 8 3PY 0.00000 0.00000 0.00000 0.23160 >0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 >0.18736 >10 4XX -0.00119 0.00434 0.00000 0.00000 0.00000 >11 4YY -0.00074 -0.00647 0.00000 0.00000 0.00000 > >However it is not in condense-to-atom format as the above one. > >Does anyone know some ways to get the same format of density matrix but >not full mulliken pop analysis? > >Many thanks. > >Huajun > From chemistry-request@ccl.net Fri Sep 5 12:30:46 2003 Received: from relay.unizar.es (piedra.unizar.es [155.210.11.65]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h85GUEB8027433 for ; Fri, 5 Sep 2003 12:30:14 -0400 Received: from posta.unizar.es ([155.210.88.194]) (authenticated bits=0) by relay.unizar.es (8.12.6/8.12.3) with ESMTP id h85GRaVK027776 for ; Fri, 5 Sep 2003 18:27:45 +0200 Message-ID: <3F58BA10.3BD3F562~at~posta.unizar.es> Date: Fri, 05 Sep 2003 18:30:08 +0200 From: Luis Salvatella X-Mailer: Mozilla 4.71 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry~at~ccl.net Subject: Energy raising by means of a basis enlargement: the Answer Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Virus-Scanned: TAMIZ + Sophos en unizar.es 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) I posted yesterday an e-mail on the energy raise of a system (at B3LYP/6-31G*) including a ghost atom when a second atom was added. I received some replies (thanks to the authors!). Thus, Xavier Assfeld pointed out that the Kohn-Sham equations are variational towards a basis enlargement. Therefore, there was an error in the calculated energy. In fact, I have found that the problem lies on the SCF Convergence criterion used by Gaussian in single-point calculations. When a tighter criterion is used (Conver=8) on the system having two ghost carbons, a significantly lower energy is found (-303.996714442 Hartrees, i. e. a 2 Kcal/mol lowering). Evidently, a tight SCF Convergence criterion should be used by default in B3LYP (and other) calculations. Regards, Luis Salvatella From chemistry-request@ccl.net Fri Sep 5 13:34:18 2003 Received: from bureau6.utcc.utoronto.ca (bureau6.utcc.utoronto.ca [128.100.132.16]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h85HXkB8029393 for ; Fri, 5 Sep 2003 13:33:46 -0400 Received: from mditdell.mdit.utoronto.ca ([128.100.251.12] HELO MditDell ident: IDENT-NOT-QUERIED [port 1186]) by bureau6.utcc.utoronto.ca with SMTP id <464167-29566>; Fri, 5 Sep 2003 13:33:35 -0400 From: "William Wei" To: "CCLers" Cc: "Roma Oakes" Subject: Bond order in gaussian Date: Fri, 5 Sep 2003 13:34:25 -0500 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2727.1300 Importance: Normal X-Spam-Status: No, hits=-0.4 required=7.0 tests=MSGID_GOOD_EXCHANGE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear CCLers: In Gaussian 98, what keyword can help to get the bond order? And little more detail is appreciated. Thank you very much. Regards, William ------------------------- William Wei Molecular Design and Information Technology (MDIT) center Faculty of Pharmacy, University of Toronto 19 Russell Street, Toronto, ON. M5S 2S2 Tel: 1-416-946-8469 Fax: 1-416-978-8511 Email: william.wei!at!utoronto.ca william!at!phm.utoronto.ca