<DIV>Dear sir :<BR><BR> I have checked out deferent methods and just got the same results. <BR>firstly I think the definitions of atoms which is in PPLIBNEW directory <BR>are deferent from other programs like Gaussian so I want to get the same <BR>result in both Gaussian and CPMD.<BR><BR> As a result I have checked the ionization energies for Na...NA+ , <BR>K...K+ , Rb...Rb+ and figured out that the results for K and Rb are <BR>comparable with literatures but Na has a lot differences.<BR><BR>Please tell me how I can get a Gaussian type calculation (I mean the <BR>Etot results) in the CPMD program.<BR><BR>secondly, I have two kinds of Au,Rb,K,....in GEODECKER for example <BR>(K-q1,Kq9) which are the definitions are better to use for a simple <BR>GEOMETRY calculation.<BR><BR> Thanks...<BR>><BR></DIV><p>
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