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Re^6: Hessian Calculations

Kseniya
kgvladi@gmail.com

On Wed Apr 22 '09 2:05pm, Pedro Silva wrote
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>>>On a related note, as Hessian jobs are rather long in general, is there any way to resume a Hessian job if it should be interrupted for any reason?  

>You should take the $VIB group from the file IRCDATA (produced at the same time as the PUNCH file,) add a $END to it, paste it into your input file, and you are ready to restart it..

>Pedro
I've done it and the following error has appeared:
// ...
IVIB=   2 IATOM=  30 ICOORD=   3 E=    -5313.1191437233
**** ERROR, EXPECTING IVIB,IATOM,ICOORD=         2        31         1
                   GOT JVIB,JATOM,JCOORD=         0         0         0
INSPECT YOUR $VIB GROUP.
//
How can I use this option if the previous run was terminated on a step of calculation for IVIB=   2 IATOM=  30 ICOORD= 3?

[ This message was edited on Wed Jun 3 '09 at 7:30pm by the author ]

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