> I am currently trying to make a molecule with a nitro group. I figured out > how to put charges on my nitrogen and on my single bonded oxygen, but the > problem is when I go to make a GAMESS input file. My single bonded oxygen > becomes double bonded and I loss my charges.
First off, the normal way to indicate a nitro has two doubly-bonded oxygens to the nitrogen and no formal charges. > (The extra bond could just be a proximity bond so that is not a major > concern.) Is there a way to keep my charges? Also, anytime I try to > manipulate the .inp file directly the same thing happens. Any thoughts? What exactly do you want as far as charges? Quantum Mechanics does not have formal charges, and so GAMESS is not going to keep your charges in the .inp file. Why do you want them? Thanks and best regards, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ ------------------------------------------------------------------------------ Want fast and easy access to all the code in your enterprise? Index and search up to 200,000 lines of code with a free copy of Black Duck Code Sight - the same software that powers the world's largest code search on Ohloh, the Black Duck Open Hub! Try it now. http://p.sf.net/sfu/bds _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
