[CP2K:9879] basis set format
aphan... at gmail.com
Wed Sep 12 14:54:21 CEST 2018
I would like to make sure I understand this.
Let the basis set file contain the quantities
A radial function is then given by
R(r) = \sum_n d_n g(a_n, r)
g(a,r) = N(a) \exp(-a r^2)
and N(a) is a normalization that depends on the exponent a, and is given by
the rules you provided (N(a) = prefac/zeta).
The radial functions in quickstep are given by
R(r) = \sum_n c_n \exp(-a_n r^2)
c_n = d_n N(a_n)
Is this correct?
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