Ceilidh ... Basis set for Au111 surface

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Basis set for Au111 surface

Dear all,
I have construced Au 111 surface by adding 13 Au atoms and then tried to calculate energy using B3LYP5 DFT parameter with basis sets STO-2G,3G,4G,5G,6G and 3-21G, 4-31G, 6-31G, 6-311G. But in PCGAMESS, there was a warning that illegal extended basis sets not requested and calculation terminated abnormally. In such a case, which basis set is available for Au surface in PCGAMESS? I have then used MINI basis set for calculation. But in case of a MINI basis set, there is zero charge transfer in Carbon and Nitrogen atoms when interacting an organic molecule with Au surface. This is a strange, isnt it?
Is there any solution in PCGAMESS?
Second thing, I cant install PC GAMESS/Firefly software in my PC like PCGAMESS. In PCGAMESS, I got pcg701 which could be easily installed after entering the given password. But in PC GAMESS/Firefly , I got pcg71c RAR file, which can not be installed because it can not be extracted in pc windows. I would like to install it, because my project incudes electronic structure calculation only. So I hope may be this software useful for me.
Thanking you all
Mahesh Bhatt
University of Tsukuba
Japan

Sun Oct 26 '08

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