From chemistry-request@ccl.net Wed Jun 15 11:53:52 2005 Received: from webmail.uandresbello.edu ([200.27.187.123]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5FFrY4E021696 for ; Wed, 15 Jun 2005 11:53:49 -0400 Received: from webmail.uandresbello.edu (localhost.localdomain [127.0.0.1]) by localhost.uandresbello.edu (Postfix) with ESMTP id 0F3CB40F9 for ; Wed, 15 Jun 2005 10:47:05 -0400 (CLT) Received: from uandresbello.edu (localhost.localdomain [127.0.0.1]) by webmail.uandresbello.edu (Postfix) with ESMTP id D22DB40F5 for ; Wed, 15 Jun 2005 10:47:04 -0400 (CLT) From: "car.cardenas" To: chemistry ## ccl.net Subject: Re: CCL:How to print overlap matrix in gaussian 03 Date: Wed, 15 Jun 2005 12:47:04 -0200 Message-Id: <20050615143920.M85870 ## uandresbello.edu> In-Reply-To: <20050615015121.94696.qmail ## web15104.mail.cnb.yahoo.com> References: <20050615015121.94696.qmail ## web15104.mail.cnb.yahoo.com> X-Mailer: Open WebMail 3.20 20050125 X-OriginatingIP: 200.27.72.254 (car.cardenas) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Hi Dear ... The overlap matrix in terms of the atomic orbital basis fuctions can be print in the output file using the IOP=3/33 (overlay 3 variable 33). De default is No Print. The next keyword in the Route secction print the overlap matrix iop(3/33=4) pop=full Warning: Do not forget it the pop=full keyword. The output look as(h20 with the sto-3g basis): DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.10786 2 2S -0.45534 2.00654 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.75066 5 2PZ -0.10813 0.60592 0.00000 0.00000 1.17327 6 2 H 1S -0.02248 -0.05498 0.00000 0.55045 -0.48420 7 3 H 1S -0.02248 -0.05498 0.00000 -0.55045 -0.48420 6 7 6 2 H 1S 0.62617 7 3 H 1S -0.18112 0.62617 Best Regards, Carlos Carlos Cardenas Doctorado en Fmsico Qummica Molecular Universidad Andris Bello. Santiago, Chile Tel (56+2) 6714518 ---------- Original Message ----------- From: renyanliang To: chemistry ## ccl.net Sent: Wed, 15 Jun 2005 09:51:21 +0800 (CST) Subject: CCL:How to print overlap matrix in gaussian 03 > Dear All: > Now, I want to check the overlap integral matrix > (S) in the output file of the gaussian 03 program, who > can give me some advice to make gaussian 03 print this > matrix. or which program can print it. > Best Wish! > > > ___________________________________________________________ > QE;"Cb7QGSJOd#-VP9zWnG?Cb7Q7@6>74@,;x3,4sSJOd > http://cn.mail.yahoo.com/?id=77072 > > -= This is automatically added to each message by the mailing script > =- To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line and send your message to: CHEMISTRY ## ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY- > REQUEST ## ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > > If your is mail bouncing from ccl.net domain due to spam filters, please > use the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+ ------- End of Original Message -------