When I try to minimize a molecule with a linear arrangement of three or more atoms, CS MOPAC terminates with the following message: "Error from MOPAC: Fault in connectivity in data set."
Solution:
Turn off "Rectify" in the build settings and displace one of the atom slightly. Use the XYZ keyword (see MOPAC manual in Manuals folder on cd-rom for details). Then run the Mopac minimization as normal.
Comments
0 comments
Article is closed for comments.