From owner-chemistry@ccl.net Thu May  7 14:07:00 2015
From: "Partha Sengupta anapspsmo[-]gmail.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: ARGUSLAB
Message-Id: <-51354-150507140617-14992-JaY1wOdkPyzWiJTs1C4UKA,+,server.ccl.net>
X-Original-From: Partha Sengupta <anapspsmo * gmail.com>
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Date: Thu, 7 May 2015 23:36:12 +0530
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Sent to CCL by: Partha Sengupta [anapspsmo(_)gmail.com]
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Friends, How can I use Arguslab software for docking? Please help me
stating the steps sequentially.
Partha

-- 
Dr. Partha Sarathi Sengupta
Associate Professor
Vivekananda Mahavidyalaya, Burdwan

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<div dir=3D"ltr">Friends, How can I use Arguslab software for docking? Plea=
se help me stating the steps sequentially.=C2=A0<div>Partha<br clear=3D"all=
"><div><br></div>-- <br><div class=3D"gmail_signature">Dr. Partha Sarathi S=
engupta<br>Associate Professor<br>Vivekananda Mahavidyalaya, Burdwan</div>
</div></div>

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From owner-chemistry@ccl.net Thu May  7 23:32:01 2015
From: "di Wang 271855335=-=qq.com" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL:G: I want to solve the error termination g09/l703
Message-Id: <-51355-150507215817-19520-KDoO7DoMXoegMyrFiTjnBw*_*server.ccl.net>
X-Original-From: "di  Wang" <271855335(-)qq.com>
Date: Thu, 7 May 2015 21:58:16 -0400


Sent to CCL by: "di  Wang" [271855335^-^qq.com]
TO dear CCL Subscribers:
   I have met a problem when I used DFT with the b3lyp exchange-correlation 
functional and the sto-3g basis set in the gas phase using the Gaussian 09 
suite of programs to optimize full geometries and vibrational frequencies and 
provid the disperison energy.
The input file is "
%chk=a.chk
%mem=4GB
%NProcShared=12
%rwf=1,19900000mb,2,19900000mb,3,19900000mb,4,19900000mb
#p opt freq b3lyp/STO-3G EmpiricalDispersion=GD3BJ scf=xqc geom=connectivity 
test "
The output file shows that "Allocation failure for numerical quadrature.Error 
termination via Lnk1e in/share/apps/g09.D01/g09/l703 ." 
  I do not kown how to solve this problem .I wish dear CCL Subscribers can 
help me with it!








                                              From: di Wang
                                              
                                           Email address: 271855335 a qq.com