Dear Sir, I am currently using Firefly version 8. I am studying the interaction of say CO2 with Graphene sheet. I have attached the i/p and o/p files for your reference. Sir, when I run checkrun, I get NO error. But when the computation starts, it TERMINATES abnormally saying "ERROR: BAD DELOCALIZED COORDINATES GENERATED!!!". I would be glad if you could have a look at the files and let me know what wrong is going on. Also, please throw some light on the bonding behaviour of CO2 with Graphene. If I have to study its interaction with Graphene, then how do I go about BONDING? How do I actually atatch the bonds? Is it something I have to think about, or the FIREFLY code does the best to do it? Say, I will attach the C atom of CO2 to some Carbon atom of the sheet, which will make the valency of Carbon atom of CO2 to be 5. How do I tackle this Sir? Please help.
Regards,
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Mon Sep 30 '13 9:44am
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