<div dir="ltr">Dear Victor,<div><br></div><div>you can define the reference using the REFERENCE keyword in the same section, default is the center of mass.</div><div><br></div><div>Best regards,</div><div><br></div><div>Anna</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Di., 14. Juni 2022 um 23:39 Uhr schrieb Victor Volkov <<a href="mailto:volkovskr@gmail.com">volkovskr@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div>Dear members:</div><div>good evening/morning.</div><div><br></div><div>I wish to ask: when CP2K is instructed to compute electronic transitions</div><div>for a super-cell under periodic boundary conditions<br></div><div><br></div><div> State Excitation Transition dipole (a.u.) Oscillator<br> number energy (eV) x y z strength (a.u.)<br> ------------------------------------------------------------------------<br> TDDFPT| 5 1.89410 -3.3184E-05 -5.1117E-05 -6.2101E-05 3.51316E-10</div><div>...</div><div><br></div><div>should one considers <br></div><div>{0,0,0} <br></div><div>to be the default origin <br></div><div>for the printed x, y and z components of each vector?</div><div><br></div><div>Thank you.</div><div>Victor<br></div><div><br></div><div> <br></div><div><br></div><div><br></div><div> <br></div>
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