PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

could you please send me your input file?

Cheers,
Alex


On Fri Feb 8 '08, Slawomir Janicki wrote
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>Nope, I checked again and there is only one copy. PC GAMESS clearly wants an energy that has not been calculated.

>SJ

>On Fri Feb 8 '08, Alexei Popov wrote
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>>Hi,

>>maybe you copied it twice from ircdata by mistake?

>>Regards,
>>Alexei

>>On Fri Feb 8 '08, Slawomir Janicki wrote
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>>>Hi,

>>>I am trying to restart a numerical HESSIAN job. According to the manual I should include the $VIB group from the incomplete IRCDATA file and add $END at the end. When I do that I get the following error:

>>> IVIB=   2 IATOM=   2 ICOORD=   3 E=     -330.8873973598
>>> IVIB=   2 IATOM=   3 ICOORD=   1 E=     -330.8873976826
>>> **** ERROR, EXPECTING IVIB,IATOM,ICOORD=         2         3         2
>>>                    GOT JVIB,JATOM,JCOORD=         0         0         0

>>>Do you know how to fix that?

>>>SJ