[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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