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Masoud Nahali

Dear Siddheshwar

1. add $ZMAT NONVDW=6,48 $END not to see the error !

2. why did you passivated some carbon atoms with 2 hydrogen atoms ? it wouldn't be realistic.

3. NCONV and OPTTOL is too fine ! do you really need such precision ?

4. As CO2 is a special case on some surface including van der Waals interactions semi-empirically improves the results. It has been implemented in Firefly and you can use for example B3LYP1 as a DFT method.

5. your system is not graphene sheet ! it is a molecule. please consider that it may cause different physics.

I hope it is useful,

Sincerely Yours
Masoud Nahali

On Mon Sep 30 '13 9:44am, Siddheshwar Chopra wrote
>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.


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