Firefly and PC GAMESS-related discussion club

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Alex Granovsky
gran@classic.chem.msu.su

I finally had a chance to look at your files.

Two links of importance here are:

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

  where you can read:

  Firefly's DLC code can automatically handle degenerate geometries having three consecutive atoms on the straight line (e.g. like in cyanobenzene). However, if there are four or more consecutive atoms on the straight line one need to define some extra coordinates around them, otherwise automatic generation of DLCs fails. Adding some extra coordinates surrounding frozen primitives can also help in the case of "Unable to project DLCs" message during constrained optimization.
  



• The following thread:
  http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3558c1f6fWEL-7861-474-00.htm

  Actually, one can construct workaround for your molecule based on the example discussed in this thread. I was always wondering whether anybody searches forum for situations similar to his/her problems.
  

I'm attaching the working example for the molecule you are interested in.




On Thu Jul 21 '11 3:13am, Jonas Baltrusaitis wrote
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>So... It's not working with all the support I am getting from Luca off the forum. Maybe Alex could take a look why it aborts and what can be done to make it work? Again, lower opttol values seem to work but moderate 5x10-5 doesn't

This message contains the 7868 kb attachment [ conf1_fixed.rar ]