[CPMD-list] the basis sets of CPMD

Rongjian Sa rjsa at mail.shcnc.ac.cn
Mon Nov 25 13:21:56 CET 2002


Dear Everyone:

I want to use other basis sets or gaussian basis sets, but I do not know how to write the input file.  So who can tell me the meaning of every line as N atom. Any help of you will be greatly appreciated.

&BASIS
PSEUDO ATOMIC ORBITALS
PSEUDO AO 3 OCCUPATION
0                 1                   2 
1.45         0.10               3.45
&END

Sincerely yours,
Rongjian Sa
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