[molpro-user] Error in geometry specification

[Kirk Peterson]

Dear Anirban,

try putting your geometry variable definitions above your geometry block.  This then works for me.  If this still
doesn't work for you, please upgrade to the newest version since by your geometry block I can tell you must
be using something before 2010.1  (things like nosym are no longer allowed inside the geometry statement).

regards,

Kirk


On Apr 12, 2011, at 10:02 AM, anirban mandal wrote:

> Hi Kirk,
>  
> Here are the values of the variables:
>  
> a1=0.00
> b1=0.00
> c1=4.71
> a2=0.00
> b2=0.00
> c2=3.97
> a3=1.40
> b3=0.00
> c3=0.00
> a4=-0.70
> b4=1.20
> c4=0.00
> a5=-0.70
> b5=-1.20
> c5=0.00
>  
> Thanks.
>  
> Anirban.
> 
> Anirban Mandal
> Department of Chemistry
> Michigan State University
> East Lansing
> MI48824
> USA
> 
> --- On Tue, 12/4/11, Kirk Peterson <kipeters at wsu.edu> wrote:
> 
> From: Kirk Peterson <kipeters at wsu.edu>
> Subject: Re: [molpro-user] Error in geometry specification
> To: "anirban mandal" <anirbanmandal2002 at yahoo.co.in>
> Cc: molpro-user at molpro.net
> Date: Tuesday, 12 April, 2011, 7:04 AM
> 
> Anirban,
> 
> can you post what you actually set your variables to? 
> 
> thanks,
> 
> Kirk
> 
> 
> On Apr 11, 2011, at 9:57 PM, anirban mandal wrote:
> 
>> Hi all,
>>  
>> I am trying to optimize a Ru3----H2 cluster, where the Ru3 is an equilateral triangle in the xy plane and H2 is along the z axis and collinear with the centroid of Ru3. While optimizing, I am freezing the Ru coordinates, and using cartesian cooordinates for all the atoms. Here is my geometry specification:
>>  
>> geomtyp=xyz
>> geom={nosym;noorient;angstroms;
>> 5
>> ru3-h2 dft
>> H1  a1 b1 c1
>> H2  a2 b2 c2
>> Ru3 a4 b4 c4
>> Ru4 a5 b5 c5
>> Ru5 a3 b3 c3
>> }
>> After I submit the job, I keep getting this strange error in the output file:
>>  
>> Possible error in geometry specification
>>  The centres                      3 RU3 and                      1 H1
>>   have ended up at the same place
>> Could anyone please tell me why it is doing that. Thanks guys.
>> 
>> 
>> Anirban Mandal
>> Department of Chemistry
>> Michigan State University
>> East Lansing 
>> MI-48824
>> USA
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
> 

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