CCL: ask for Qsite manual
- From: "JunJun Liu" <ljjlp03-$-gmail.com>
- Subject: CCL: ask for Qsite manual
Sent to CCL by: "JunJun Liu" <ljjlp03-$-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