From owner-chemistry@ccl.net Sun Nov 13 18:28:00 2005
From: "Jim Kress ccl_nospam:-:kressworks.com" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL: excited state optimization
Message-Id: <-29958-051113180436-28916-V3d4n1TmY2r55b/z+h+w1g||server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam_-_kressworks.com>
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Date: Sun, 13 Nov 2005 18:04:13 -0500
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Sent to CCL by: "Jim Kress" [ccl_nospam:kressworks.com]
Did you read the manual that came with the software?  Or did you just get an
executable version with no documentation?  Also, there are usually help
files.  Did you search those for keywords such as cis or mp2?

Jim 

> -----Original Message-----
> From: yang zhen na yangzn553%a%nenu.edu.cn 
> [mailto:owner-chemistry/./ccl.net] 
> Sent: Sunday, November 13, 2005 1:01 PM
> To: Kress, Jim 
> Subject: CCL: excited state optimization
> 
> Sent to CCL by: "yang zhen na" [yangzn553##nenu.edu.cn]  
> First,I don't know how to use cis-mp2 method  to optimize the 
> molecule, what keywords should I input?
> Second, how to use UHF method to optimize the molecule in 
> neutral form in the excited state? Is the charge and 
> multiplicity zero and one respectively?
> Third, how to search the energy of the molecule in the 
> excited state in the output file of optimization using cis 
> method. That is to say which keywords should I search, scf 
> done or E(cis).
> please help me, I need your help. thank you very much.
> 
> 
> 
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