[CP2K:9879] basis set format

Andrew Horsfield 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_n      d_n

A radial function is then given by

R(r) = \sum_n d_n g(a_n, r)

where

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)

and hence

c_n = d_n N(a_n)

Is this correct?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180912/3c4329e8/attachment.html>


More information about the CP2K-user mailing list