Subject: RE: CCL:Gaussian: mixing basis sets ?

From: "Zhijian Wu" <zhijw{at}hotmail.com>
Date: Mon, 23 Aug 2004 19:15:04 -0400

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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