<div>Hi Lukas,</div><div><br></div><div>To shortly answer your main question: No, Double-Hybrid functionals are not available yet, but are work in progress. Only RI-MP2 calculations are available right now.</div><div><br></div><div>Regards</div><div>Frederick<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Lucas Lodeiro schrieb am Freitag, 12. Februar 2021 um 02:27:14 UTC+1:<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 dir="ltr">Hi all,<div><br></div><div>I want to perform some TDDFT calculations for periodic systems. I study the regtest examples and read all  forum topics related to TDDFT... but some doubts remain.</div><div><br></div><div>I understood from the forum that: </div><div>* TDDFT is only available for single points calculations with GPW for RKS (not optimizations or gradients). There are some problems with 2° and 3° derivatives in the HF module in 7.x versions when truncated coulomb interaction is used. Also ADMM has problems with EXCH_CORRECTION_FUNC, only PBEX or BECKE88 work (<a href="https://groups.google.com/g/cp2k/c/SCHS1-VcFx4/m/Bc_tIIzHAQAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/g/cp2k/c/SCHS1-VcFx4/m/Bc_tIIzHAQAJ&source=gmail&ust=1613202597148000&usg=AFQjCNG4bKBv8VIeCs2qcC_lNjdggk8y8g">https://groups.google.com/g/cp2k/c/SCHS1-VcFx4/m/Bc_tIIzHAQAJ</a> and <a href="https://groups.google.com/g/cp2k/c/VLWizWNCZ1Y/m/hF9x4-W7AQAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/g/cp2k/c/VLWizWNCZ1Y/m/hF9x4-W7AQAJ&source=gmail&ust=1613202597148000&usg=AFQjCNGJa05ykRVeZY_Ao_-SOd6saDP0yw">https://groups.google.com/g/cp2k/c/VLWizWNCZ1Y/m/hF9x4-W7AQAJ</a> and <a href="https://groups.google.com/g/cp2k/c/_b4cRs7HxZE/m/1aJa0FjjAQAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/g/cp2k/c/_b4cRs7HxZE/m/1aJa0FjjAQAJ&source=gmail&ust=1613202597148000&usg=AFQjCNF6i5LdtpKBFlfShtHjnxmCAF00Qg">https://groups.google.com/g/cp2k/c/_b4cRs7HxZE/m/1aJa0FjjAQAJ</a>).</div><div>* Some people do some tests (without mention which version they used) and saw that no hybrid functional works, full coulombic, hybrid metaGGA or range-separated functionals... (<a href="https://groups.google.com/g/cp2k/c/PcPUy6FouGE/m/CKOUiGxUDAAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/g/cp2k/c/PcPUy6FouGE/m/CKOUiGxUDAAJ&source=gmail&ust=1613202597148000&usg=AFQjCNF7K7qx4BRGKehvRQxPnWTvILW-IA">https://groups.google.com/g/cp2k/c/PcPUy6FouGE/m/CKOUiGxUDAAJ</a> and <a href="https://groups.google.com/g/cp2k/c/TnIuSucqsMg/m/s14nG6DrAgAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/g/cp2k/c/TnIuSucqsMg/m/s14nG6DrAgAJ&source=gmail&ust=1613202597148000&usg=AFQjCNE2cWAlyO6G2eLJ7lqiYfhUwvfMKw">https://groups.google.com/g/cp2k/c/TnIuSucqsMg/m/s14nG6DrAgAJ</a>)</div><div><br></div><div>Are all of these correct? And, which versions are affected? Just 7.x are affected?</div><div><br></div><div>Other questions are:</div><div>* Double Hybrid functional are available to calculate TDDFT?</div><div>* Is it necessary to re-define the XC subsection into the TDDFT section? Or, is it sufficient with the XC subsection in the DFT section?</div><div><br></div><div>I comment and ask all of these things, because I want to test a new range-separate double hybrid functional in a crystalline periodic system... which is a little bit tangled to test.</div><div><br></div><div>Regards</div><div>Lucas Lodeiro</div><div><br></div></div>
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