[CPMD-list] from younes ansari

[Younes Ansari]

Dear sir :

 I have checked out deferent methods and just got the same results. 
firstly I think the definitions of atoms which is in PPLIBNEW directory 
are deferent from other programs like Gaussian so I want to get the same 
result in both Gaussian and CPMD.

 As a result I have checked the ionization energies for Na...NA+ , 
K...K+ , Rb...Rb+ and figured out that the results for K and Rb are 
comparable with literatures but Na has a lot differences.

Please tell me how I can get a Gaussian type calculation (I mean the 
Etot results) in the CPMD program.

secondly, I have two kinds of Au,Rb,K,....in GEODECKER for example 
(K-q1,Kq9) which are the definitions are better to use for a simple 
GEOMETRY calculation.

 Thanks...
>


		
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