[CHM 115] Additional Keywords in QM Calculations

[Andrew J. Pounds]

Students -- in some of the examples you will need to specify GEO-OK for 
the Mopac calculations.  This should go in the "Additional Keywords" 
(not External Parameters) box on the Advanced setup pane for the 
computational engines.

Likewise, if you get a failure because the output file says that the 
molecule was "linear", then click on the "Cartesian Coordinates" box on 
the advanced pane to make this error go away. This also should help some 
of the calculations that failed with GAMESS also succeed.


-- 
Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627
http://faculty.mercer.edu/pounds_aj

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