fchk file errors (Gaussian) Missing or bad Data: RBond
We’ve covered some common errors when dealing with formatted checkpoint files (*.fchk) generated from Gaussian, specially when analyzed with the associated GaussView program. (see here and here for previous posts on the matter.)
Prof. Neal Zondlo from the University of Delaware kindly shared this solution with us when the following message shows up:
CConnectionGFCHK::Parse_GFCHK() Missing or bad data: Rbond Line Number 1234
The Rbond label has to do with the connectivity displayed by the visualizer and can be overridden by close examination of the input file. In the example provided by Prof. Zondlo he found the following line in the connectivity matrix of the input file:
2 9 0.0
which indicates a zero bond order between atoms 2 and 9, possibly due to their proximity. He changed the line to simply
So editing the connectivity of your atoms in the input can help preventing the Rbond message.
I hope this helps someone else.
Posted on December 14, 2017, in Computational Chemistry, Gaussian, GaussView, Tricks, Visualization, White papers and tagged CConnectionGFCHK::Parse_GFCHK(), chk files, fchk files, Gaussian, GaussView, Missing or bad data, Missing or bad data: Rbond, Rbond, Tricks, white papers. Bookmark the permalink. 3 Comments.