From owner-chemistry@ccl.net Sun Sep 25 20:57:45 2005 From: "CCL" To: CCL Subject: CCL: PCM-ONIOM Message-Id: <-29297-050925205623-6935-hFghMQZNHynPfvB3j5EYlg*_*server.ccl.net> X-Original-From: ying xiong Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=gb2312 Date: Mon, 26 Sep 2005 08:56:11 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: ying xiong [xiongying96*_*yahoo.com.cn] --Replace strange characters with the "at" sign to recover email address--. 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 ___________________________________________________________ ÑÅ»¢Ãâ·ÑGÓÊÏ䣭No.1µÄ·À¶¾·ÀÀ¬»ø³¬´óÓÊÏä http://cn.mail.yahoo.com