Firefly and PC GAMESS-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

OK, I have the version of Firefly that can be used for synchronous
scan over two variables using DLCs. If you are interested, please
contact me directly to get the updated binaries.

As to symmetric structures, I agree with what Alexei suggested
you in his post, i.e., that symmetry can be of little use in
TS search for 2+2 reaction, or even dangerous resulting in
saddle point with two imaginary frequencies.

Regards,
Alex

On Wed Aug 25 '10 6:00am, Jonas Baltrusaitis wrote
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>Alex,

>example cleared up things. However, my molecule is somewhat more complicated with H-bonds. I tried hard but didn't quite make it as FF aborted abnormally with no particular error message. I generated z-matrix no prob. I had no idea how to deal with ZMAT input as manually I would not be able to generate it for 76 atom molecule. So I tried $ZMAT AUTO=.t. to get it automatically generated... Did not quite work...

>I would appreciate your comments, I am trying to scan two middle bonds that are now 2.5 A apart. Next thing I am done with this I will try to generate analogous input for Cs or C2h symmetry which right now seems even more confusing in z-matrix and $ZMAT definition probably because I have not had many opportunities to define symmetrical molecules

>see attached

>thanks

>Jonas