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Re^2: XMCQDPT2 and optimization through a numerical gradient

Roman Kroik
chemistnn@gmail.com

My calculation had finished not adequately. On the one side, Firefly reported me that "EXECUTION OF FIREFLY TERMINATED NORMALLY....", but, on the other side, in the .out-file I see the next message:


"1     ***** FAILURE TO LOCATE STATIONARY POINT, NSERCH=    2 *****
TOO LITTLE TIME TO DO ANOTHER POINT, TIME USED=       111001.7
TIMLIM GIVEN=       172800.0 NEXT POINT NEEDS=        83251.2 SECONDS
    UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

 35Q_MCSCF_XMCQDPT2_S0                                                          
**** THE GEOMETRY SEARCH IS NOT CONVERGED! ****

THE NEXT PREDICTED SET OF COORDINATES FOLLOWS.  THEIR
ENERGY AND GRADIENT IS UNKNOWN.  YOU MAY PREFER TO RESTART
WITH SOME OTHER COORDINATES THAN THESE.

YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES
WHOSE ENERGY IS LOWEST.  RESTART "SADPOINT" RUNS WITH THE
COORDINATES WHOSE RMS GRADIENT IS SMALLEST.  THESE ARE NOT
ALWAYS THE LAST POINT COMPUTED!".

Please, help me to understand my mistake.

I'm attaching the .out-file to a post.



On Sat Dec 22 '12 3:22pm, Alex Granovsky wrote
----------------------------------------------
>Hi,

>could you please attach the complete output as well?

>Kind regards,
>Alex Granovsky

This message contains the 23280 kb attachment
[ 35Q_MCSCF_XMCQDPT2_S0_OPT.out ] XMCQDPT2_optimization_numerical_gradient

[ This message was edited on Tue Dec 25 '12 at 10:47pm by the author ]

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