The basis set generation in CP2K
ningz... at gmail.com
ningz... at gmail.com
Mon Apr 30 04:07:31 UTC 2018
Dear all CP2K experts,
I need to generate a basis set for U. And I see the example of generating gaussian exponent by ATOM code for U:
&GLOBAL
PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
ELEMENT U
ELECTRON_CONFIGURATION [Rn] 5f3 6d1 7s2
&METHOD
METHOD_TYPE KOHN-SHAM
RELATIVISTIC DKH(3)
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END METHOD
&OPTIMIZATION
MAX_ITER 12
DAMPING 0.8
EPS_DIIS 100.
N_DIIS 6
&END OPTIMIZATION
&AE_BASIS
BASIS_TYPE GEOMETRICAL_GTO
NUM_GTO 16 14 12 12
GEO_START_VALUE 0.2
GEOMETRICAL_FACTOR 3.2
START_INDEX 0 0 2 2
&END AE_BASIS
&END ATOM
But I have a question of NUM_GTO keyword: why we choose 16 GTO function for s, and 14 for p, 12 for d and f? What is the meaning of START_INDEX.
Thank you!
Zhi
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