Dear ADF users and developers,
 
I have calculated the hyperfine interactions of Chloropyll with XC BLYP and model potential SAOP respectively. It is found that BLYP gives consistent isotropic values for protons, but not for N atoms. The SAOP gives consistent results for N atoms and somewhat overestimated ones for protons, however, the isotropic value of A-tensors have signs opposite that of corresponding spin density. So, how can I explain those opposite signs?
 
Best regards,
 
Yuming Sun

Dr. Yuming Sun
Department of Physics
Yantai University
Yantai, Shandong 264005
P.R. China
Tel. 86-535-6904965
Fax 86-535-6901947

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Received on 2004-06-23 12:20:31