[molpro-user] error occurs when running optg

[Andy May]

Is this the final output of the job? When I try to reproduce I do not
get a failure at this point, but further on due to a non-converged
Hartree-Fock calculation during one of the optimization points of optg:

 ? Error
 ? No convergence
 ? The problem occurs in rhfpro

or is this a different error? The failure to converge should also be
warned about in the log file too.

Can you send the full output and log files of the job?

Thanks,

Andy

On 29/04/10 16:44, 迷阳 wrote:
> Hi-
>  
> I met some problems when running the optg on molpro, the job just stop
> when reading or writing the geometry and does not take any further
> actions. It could be some setup problem, but I can not figure out where
> the problem is. Could you give me some suggestion on this?
>  
> the simplest input as
> ***,laO2 geometry optimization
>            memory,1000,m
>  
>            r=2.21 ang
>            a=67
>            geometry={La;
>                      O,  La,  r
>                      O,  La,  r,   O,   a}
>            basis=lanl2dz
>  
>            {rhf
>            occ,7,2,5,1
>            wf,27,1,3}
>  
>            optg
>            ---
> error message comes out as
>  
> PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
> Werner
> 
>  *** Long output written to logfile /scratch/batch/651799/LaO2_rhf.log ***
> 
>  Geometry optimization using default procedure for command RHF-SCF
>  Geometry written to block  1 of record 700
> Job ran on Machine=co-compute1
> 
> THE_END_OF_FILE
> THE_END_OF_FILE
> THE_END_OF_FILE
> THE_END_OF_FILE
> THE_END_OF_FILE
>  
> 
> 
> 
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