[CP2K:2311] Re: different basis set for the same element
Nguyen Ngoc Ha
ha... at hnue.edu.vn
Sat Sep 26 20:42:34 CEST 2009
Thanks for the tips, maybe the code requires a Z number with the
If I only use a modiffied name in both of BASIS_SET and POTENTIAL database,
I'm not sure that this is a right way.
I think that problems are in files: periodic_table.F,
It's simple to add 'new elements' started from 107 with the same
propeties,... of the original elements into the files.
Nguyen, Ngoc Ha
Hanoi National University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/38330842
E-mai... at hnue.edu.vn <E-mail... at hnue.edu.vn>
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