From chemistry-request@ccl.net Wed Apr 7 21:26:01 2004 Received: from mb1i1.ns.pitt.edu (mb1i1.ns.pitt.edu [136.142.185.161]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i382Q0jR010235 for ; Wed, 7 Apr 2004 21:26:01 -0500 Received: from CONVERSION-DAEMON by pitt.edu (PMDF V5.2-32 #41462) id <01L8NXVDAFSG0017XC_at_mb1i1.ns.pitt.edu> for chemistry_at_ccl.net; Wed, 7 Apr 2004 22:24:43 EDT Received: from visual1.chem.pitt.edu ([136.142.109.16]) by pitt.edu (PMDF V5.2-32 #41462) with ESMTP id <01L8NXVAPWFM004IOI_at_mb1i1.ns.pitt.edu>; Wed, 07 Apr 2004 22:24:41 -0400 (EDT) Date: Wed, 07 Apr 2004 22:24:35 -0400 From: Kadir Diri Subject: Re: CCL:Calculate N2 with different basis sets In-reply-to: <000c01c41cd2$4acbda00$3db15ba5@yubopclab> To: Yubo Fan Cc: chemistry_at_ccl.net Message-id: <4074B7E3.9080901_at_visual1.chem.pitt.edu> MIME-version: 1.0 Content-type: multipart/alternative; boundary="Boundary_(ID_/tPwk+g7EnXeYJNxrxku5w)" 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 References: <000c01c41cd2$4acbda00$3db15ba5@yubopclab> This is a multi-part message in MIME format. --Boundary_(ID_/tPwk+g7EnXeYJNxrxku5w) Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7bit Hi! You didn`t tell absolutely anything about the error you get, the method you use and the type of the calculation. Gaussian shouldn`t have any problems with such simple cases. It is a good idea to mention all of the above plus the operating system when asking about problems with software. About the input, there should be nothing tricky, since this is a fairly simple molecule and all "defaults" will work. One of the simplest inputs you can give is below. Regards, kadir %mem=?mb //put available memory// #P mp2/6-31g* opt test ...............blank line title card ...............blank line 0 1 N N 1 d ...............blank line d 1.0 ..................blank line Yubo Fan wrote: > Hi, > > I tried to use different basis sets to calculate N2 molecule but > failed. How can I set the Gaussian 03 input file to run this type of > homoatomic molecules? Thanks. > > Sincerely, > > Yubo --Boundary_(ID_/tPwk+g7EnXeYJNxrxku5w) Content-type: text/html; charset=us-ascii Content-transfer-encoding: 7bit Hi! You didn`t tell absolutely anything about the error you get, the method you use and the type of the calculation. Gaussian shouldn`t have any problems with such simple cases. It is a good idea to mention all of the above plus the operating system when asking about problems with software.
About the input, there should be nothing tricky, since this is a fairly simple molecule and all "defaults" will work. One of the simplest inputs you can give is below.
Regards,
kadir

%mem=?mb              //put available memory//
#P mp2/6-31g* opt test
...............blank line
title card
...............blank line
0 1
N
N                  1              d
...............blank line
   d             1.0
..................blank line

Yubo Fan wrote:

Hi,

I tried to use different basis sets to calculate N2 molecule but failed. How can I set the Gaussian 03 input file to run this type of homoatomic molecules? Thanks.

Sincerely,

Yubo

--Boundary_(ID_/tPwk+g7EnXeYJNxrxku5w)--