[CPMD-list] Na PP

[Jiten]

Dear CPMD users,

In J. Am. Chem. Soc. 2000, 122, 4837-4838 (Christopher J. Mundy, Ju¨rg Hutter, and Michele Parrinello) abou the Na-water clusters, it says that

"Norm-preserving pseudopotentials were used to describe the oxygen, hydrogen, and sodium cores. In the case of Na, the 2s2-2p6-3s1 electrons were included explicitly."

I am just wondering if I need to do anything with the Na PP (Na_SEMI_BLYP.psp) for this purpose.

Any comment is appreciated.

Sincerely,

N. Jiten Singh
C/O Prof. Kwang S. Kim
Department of Chemistry
Pohang University of Science and Technology
San 31, Hyojadong, Namgu
Pohang 790-784, Korea
Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt )
Fax : 82-54-279-8137 (or +82-54-279-3399) 
Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e
Home Page : http://www.geocities.com/njs_19
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