Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu

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

This message contains the 8 kb attachment [ Desktop.rar ]