<div>Dear Professor 
Kühne,</div><div><br></div><div>  Thank you once again for your kind and prompt reply. May I know some references for the basis set 
positions

updating in MD used CP2K? I searched the docs of CP2K, but did not find any literature about this point (overlap integrals need to recomputed, 
MOLOPT, etc).<br></div><div><br></div>  Thank you very much<br><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年11月26日星期四 UTC-5 上午2:51:12<tkuehne> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear CC?, <div><br></div><div>yes the basis functions are atom centered and hence move with the atoms causing </div><div>that the overlap integrals needs to be recomputed whenever the positions are updated </div><div>(e.g. geometry optimization, molecular dynamics, etc.). By default in CP2K ab-initio </div><div>MD simulations are conducted by means of the Born-Oppenheimer scheme (the </div><div>original CPMD method is not implemented), i.e. in every time-step a conventional </div><div>electronic structure calculation is conducted. </div><div>The de facto standard in CP2K are so-called „molecularly optimized“ basis set (aka </div><div>MOLOPT basis), whose Gaussian exponents and contraction coefficients are optimized </div><div>based on molecular systems using an objective function that is the sum of the total </div><div>energy and the logarithm of the condition number of the overlap matrix. In this way, </div><div>contrary to typical augmented basis sets, the overlap matrix is generally well conditioned, </div><div>so that there are NO near linear dependencies in the basis, even for periodic systems!</div><div><div><br></div><div>Greetings, </div><div>Thomas Kühne</div><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 26.11.2020 um 00:48 schrieb C C <<a href data-email-masked rel="nofollow">w...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Hi,<br><br> I have a very naive question. According to <br><a href="https://www.cp2k.org/basis_sets" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://www.cp2k.org/basis_sets&source=gmail&ust=1619626711659000&usg=AFQjCNHe3BKEcp0OXwhADw1vzrqAoSBsHA">https://www.cp2k.org/basis_sets</a><br> CP2K adopted atomic centered Gaussian.<br><br> 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?<br><br>Thank you very much!

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