PC GAMESS-related discussion club

Slawomir Janicki
slawomir.janicki@comcast.net

That was it, thanks for spotting the problem. And I used to like Fortran....

SJ

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

>check if you entered

>

 $end

>not

>

$end

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

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

>>>Regards,
>>>Alexei

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