From owner-chemistry@ccl.net Sun Sep 25 20:57:45 2005
From: "CCL" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL: PCM-ONIOM
Message-Id: <-29297-050925205623-6935-hFghMQZNHynPfvB3j5EYlg*_*server.ccl.net>
X-Original-From: ying xiong <xiongying96*_*yahoo.com.cn>
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Date: Mon, 26 Sep 2005 08:56:11 +0800 (CST)
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Sent to CCL by: ying xiong [xiongying96*_*yahoo.com.cn]

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Dear sir,
     I have a question on how to do PCM
calculation with ONIOM method. I had asked this
question at CCL. A kind person told me that I can
add " IOp(5/94=0)" to do PCM/ONIOM calculation.
    However, I still have some questions on
PCM-ONIOM. 
(1) 0 stand for "Standard PCM calculation".
However what does Standard PCM calculation" mean?
Can I set solvent in the input like
"solvent=water" ? 	
(2)I have tried to do two calculations to compare
the results:
a: #   oniom(B3LYP/sto-3g:amber=softfirst)
geom=connectivity   IOp(5/94=0)
b: #   oniom(B3LYP/sto-3g:amber=softfirst)
geom=connectivity
The others information in the input file such as
coordinates are the same as each other, but I
find the output are also same. Where is the
output of PCM calculation?	

¡¡                 Ying Xiong
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡xiongying96*_*yahoo.com.cn
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2005-09-26


		
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