From owner-chemistry@ccl.net Sat Jun  8 09:17:00 2013
From: "Sergio Manzetti sergio.manzetti%gmx.com" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL:G: Metal atom calculations
Message-Id: <-48804-130608091609-27315-Lxe+Zo4vUtScjk8dhjAMZg(_)server.ccl.net>
X-Original-From: "Sergio Manzetti" <sergio.manzetti||gmx.com>
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Date: Sat, 08 Jun 2013 15:15:59 +0200
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Sent to CCL by: "Sergio Manzetti" [sergio.manzetti*_*gmx.com]
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Dear all, I have run two jobs of 8 metal atoms (Transition metal) using Gaussian 03. The jobs have not ended although two months have passed, and using the

 #P G96PW91/gen # opt=calcfc pseudo=read scf=xqc

method, I am unable to reach an optimized lattice for the 8 atom system.

Are there other methods than G96PW91 that give convergence within a reasonable time? These jobs have been re-batched after each divergence, and seem not to converge.

Thanks

Sergio

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<span style=3D'font-family:Verdana'><span style=3D'font-size:12px'>Dear all=
, I have run two jobs of 8 metal atoms (Transition metal) using Gaussian 03=
. The jobs have not ended although two months have passed, and using the<br=
 /><br />&nbsp;#P G96PW91/gen # opt=3Dcalcfc pseudo=3Dread scf=3Dxqc<br /><=
br />method, I am unable to reach an optimized lattice for the 8 atom syste=
m.<br /><br />Are there other methods than G96PW91 that give convergence wi=
thin a reasonable time? These jobs have been re-batched after each divergen=
ce, and seem not to converge.<br /><br />Thanks<br /><br />Sergio</span></s=
pan>

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From owner-chemistry@ccl.net Sat Jun  8 20:03:01 2013
From: "El-sayed Rashad Khattab sayedkhatab2010]*[yahoo.com" <owner-chemistry_._server.ccl.net>
To: CCL
Subject: CCL: Single point error
Message-Id: <-48805-130608200120-12716-86bvzYRoYhmsXSFpBL7WVQ_._server.ccl.net>
X-Original-From: "El-sayed Rashad Khattab" <sayedkhatab2010[]yahoo.com>
Date: Sat, 8 Jun 2013 20:01:19 -0400


Sent to CCL by: "El-sayed Rashad Khattab" [sayedkhatab2010^yahoo.com]
Dear All
I made optimization of my molecule in the presence of Electric field then i 
make single point calculation anion and cation  at the same level , all my jobs   
completed normally but i have an error in some molecules they do not complete 
normally they give me this message error 

Convergence failure -- run terminated.
 Error termination via Lnk1e in C:\G09W\l502.exe.
i use the keyword scf(maxcycle)=1000 to solve the problem the result was it 
took more and more time and give the same error.
important not :- this error occur in the anion file while the cation file for 
the same molecule terminated normally. 
Any Help????????
Regards,
Sayed