Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
HOW TO ADD AN ELECTRON TO A SHEET...AND STUDY ITS INTERACTION WITH A FOREIGN MOLECULE..??
I wish to know how to add different electronic charges to a system (say a sheet), and then study its interaction with any foreign molecule? More precisely, I have a optimized carbon sheet and I want to charge it. After charging and optimizing it, I want to bring a molecule (neutral) closer to it and study this optimized system ( charged sheet + molecule). please tell me how to go about adding charge to ONLY the sheet (and not the molecule). What I know is that I can add a charge to the complete system (sheet +molecule)...But am unaware how to add charge to ONLY the optimized sheet.
Thu Jul 18 '13 2:56pm
This message read 955 times