Subject: RE: problem with geometry optimization on G03

From: "Robinson, James" <James.Robinson +*+ evotec.com>
Date: Thu, 23 Jun 2005 13:59:53 +0100

Hi,

Use the NOSYMM keyword, geom=checkpoint and guess=read to restart your
calculation. Also output structure maintain their orientation. Also you
might have to TEST your wavefunction to make sure you have not optimised
to a differing electronic state, rare, but you never know.

james

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request +*+ ccl.net] On
Behalf Of Laurence Cuffe
Sent: 22 June 2005 21:06
To: chemistry +*+ ccl.net
Subject: CCL:problem with geometry optimization on G03

----- Original Message -----
From: Ricardo Oliveira <organicjewellery +*+ yahoo.com>
Date: Wednesday, June 22, 2005 5:34 pm
Subject: CCL:problem with geometry optimization on G03

> Dear all,
> 
> I have been doing optimization of silver and copper
> open shell complexes using DFT(b3lyp), and I often get
> the following error message:
> 
> 
> 
> Stoichiometry    C20H20CuN4(2+,2)
> Framework group 
> D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)]
> Deg. of freedom    22
> Full point group                 D2H     NOp   8
> Omega: Change in point group or standard orientation.
> 
> Old FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8)
> New FWG=D02H
> [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)]
> Error termination via Lnk1e in
> /usr/local/g03/l202.exe at Wed Jun 15 13:48:21 2005.
> Job cpu time:  0 days  0 hours 25 minutes  6.9
> seconds.
> File lengths (MBytes):  RWF=    188 Int=      0 D2E= 
>    0 Chk=     22 Scr=      1
> 
> Does anyone know how to avoid this?
> 
> Thanks
> 
> Ricardo O Esplugas
> Chemistry Dept
> Sussex University
> UK
> 
> 
> 
>        	
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