From chemistry-request@ccl.net Mon Aug 23 18:06:29 2004 Received: from hotmail.com (bay15-f36.bay15.hotmail.com [65.54.185.36]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7NN6S99021909 for ; Mon, 23 Aug 2004 18:06:28 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Mon, 23 Aug 2004 16:15:04 -0700 Received: from 202.98.16.25 by by15fd.bay15.hotmail.msn.com with HTTP; Mon, 23 Aug 2004 23:15:04 GMT X-Originating-IP: [202.98.16.25] X-Originating-Email: [zhijw{at}hotmail.com] X-Sender: zhijw{at}hotmail.com From: "Zhijian Wu" To: jerome{at}scs.uiuc.edu Cc: chemistry{at}ccl.net Subject: RE: CCL:Gaussian: mixing basis sets ? Date: Mon, 23 Aug 2004 19:15:04 -0400 Mime-Version: 1.0 Content-Type: text/html Message-ID: X-OriginalArrivalTime: 23 Aug 2004 23:15:04.0424 (UTC) FILETIME=[05BEBE80:01C48967] X-Spam-Status: No, hits=3.2 required=7.5 tests=HTML_50_60,HTML_MESSAGE, MIME_HTML_NO_CHARSET,MIME_HTML_ONLY autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net

Hi,

Follow this example.

# b3lyp/gen pseudo=read opt

Title Card Required

0 2

Ca

La 1 R

 

R 0.9

 

Ca 0

6-311+g(d)

****

La 0

Lanl2dz

****

 

La 0

Lanl2dz

Regards,

Wu

>From: "Jerome Baudry" <jerome{at}scs.uiuc.edu>
>To: chemistry{at}ccl.net
>Subject: CCL:Gaussian: mixing basis sets ?
>Date: Mon, 23 Aug 2004 15:01:17 -0500
>
>Dear list
>Do you know how (is possible) to assign different basis sets to parts of the
>same calculation. For example I want to describe some Ag atoms by basis set
>A and a water molecule by basis set B.Couldn't find anything in the Gaussian
>technical help website.
>
>Thanks,
>Jerome
>
>----------------------------------------------------------
>Jerome Baudry, Ph.D.       Senior Research Scientist, VizLab Manager.
>School of Chemical Sciences    University of Illinois at Urbana-Champaign
>505 S. Mathews Ave.; Box 2.1; Urbana, IL, 61801
>  Phone: (1) (217) 244 3210; Fax: (1) (217) 333 3120;    e-mail:
>jerome{at}scs.uiuc.edu
>
>
>
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