[CP2K-user] Is there any basis set updating during Car–Parrinello molecular dynamics?
C C
wc0... at gmail.com
Wed Nov 25 23:48:51 UTC 2020
Hi,
I have a very naive question. According to
https://www.cp2k.org/basis_sets
CP2K adopted atomic centered Gaussian.
From what I understood, in CPMD calculation, the potential energy surface
is calculated on the fly (not prior constructed). During the MD simulation,
nuclei changed their positions and overlap integrals will change. Will CP2K
update its basis, i.e., adjust the center of basis function? Is there any
near dependence in the calculation?
Thank you very much!
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