Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^5: UNABLE TO GENERATE PRINCIPAL AXES,

Alex Granovsky
gran@classic.chem.msu.su


Hi,

set $ZMAT dlctol=1d-8 orttol=1d-8 $END                        

Actually, this message as well as possible solutions are well
documented on this forum. Search this message using Google
custom search widget, and you'll find more than 10 hits.

The documentation on current DLC code can be found here:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7292-202+00.htm

Finally, may I ask you as well as other forum users to give a bit
more specific names to files you are uploading to the forum?
The problem is that forum engine can replace old uploads with the
new one without checking for duplicate file names. Thus, it is in
the best interests of all of us to give them unique names.

Regards,
Alex Granovsky

On Tue Sep 7 '10 3:13pm, Jonas Baltrusaitis wrote
-------------------------------------------------
>Alex,

>you are right. Semiempirical shows problems much earlier. Looks like I am getting one in C2h symmetry. Eventually I ran into
>ERROR: UNABLE TO PROJECT DLC!
>I thought it was due to the large OPTTOL but decreasing it didn't help. Could it be related with any of these?
> dxmax=0.05 trmax=0.05 regtol(2)=10000.0

>thanks

>Jonas


[ Previous ] [ Next ] [ Index ]           Tue Sep 7 '10 7:26pm
[ Reply ] [ Edit ] [ Delete ]           This message read 2572 times