From owner-chemistry@ccl.net Sun Jul 31 22:45:41 2005
From: "CCL" <owner-chemistry-$-server.ccl.net>
To: CCL
Subject: CCL: ask for Qsite manual
Message-Id: <-28938-050731213734-13533-ETc9kVj+VqHwexQEb/3djg-$-server.ccl.net>
X-Original-From: "JunJun Liu" <ljjlp03-$-gmail.com>
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Sent to CCL by: "JunJun Liu" <ljjlp03-$-gmail.com>

  Dear Sir,
    We have used Gauss03 to do a ONIOM calculation on the protein,
  however, other people got a different result with Qsite program. We
  have not the license for Qsite program. Could you please send us the
  manual of Qsite if convenient so that we can check it to find the
  difference between these two programs?
    If you are familar with Qsite program, I have another question. If
  the charge of total system and the quantum region are 1 and 2
  respectively, and the output file of Qsite program gave the following
  information:
  ----------------------------------------------------------
  FORMAL CHARGE ADJUSTING TO IN ATYPING -1
  After rescale the total charge of molecule = -1.0000

   start of program pre
   basis set:             lacvp*
   net molecular charge:   -3
   multiplicity:            1
  ----------------------------------------------------------   			
  Is this result reasonable?

  　　　　　　　　ying xiong
  　　　　　　　　yxiong-$-mail.ccnu.edu.cn
  　　　　　　　　　　2005-08-01