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Re: Use of Firefly:
Howard Leo
leoh@sunyocc.edu
On Thu Nov 29 '12 9:41am, Dr. Siddheshwar Chopra wrote
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>Can I use Firefly for periodic systems like thin films? Also plz tell me how to find HOMO, LUMO energies? And how do I use a firefly FULLY OPTIMIZED molecule for further calculations? I mean I have the .out file and I wish to save it forever for further calculations and as an input to further calculations. Pardon me for the naive nature of questions as I am just learning Firefly.There is a very easy to use program that will do what you are looking for: MaSK, You can download it at
http://ccmsi.us/mask/. I hope that this helps. Howard
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Fri Nov 30 '12 9:02pm
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