I am a beginner of CP2K, I have encountered many problems and would like to ask you <div><span dir="ltr" style="unicode-bidi: isolate; line-height: 36px; background-color: rgb(248, 249, 250); border: none; padding: 2px 0.14em 2px 0px; position: relative; margin: -2px 0px; resize: none; font-family: inherit; overflow: hidden; width: 270px; white-space-collapse: preserve; overflow-wrap: break-word; color: rgb(32, 33, 36);">For example: I use CP2K to calculate the adsorption of H2S on anatase. The method used for structure optimization is PBE/DZVP-MOLOPT-SR-GTH. When I get a stable structure, I use PBE/TZVP-MOLOPT-GTH to calculate the energy of this structure, but I get an error. <img alt="QQ图片20230722142232.jpg" width="534px" height="110px" src="cid:2fc06d78-cfe8-4a30-a460-23f5d1ef613f" /></div><div><span dir="ltr" style="unicode-bidi: isolate; line-height: 36px; background-color: rgb(248, 249, 250); border: none; padding: 2px 0.14em 2px 0px; position: relative; margin: -2px 0px; resize: none; font-family: inherit; overflow: hidden; width: 270px; white-space-collapse: preserve; overflow-wrap: break-word; color: rgb(32, 33, 36);">In the past, when I used Gaussian software to calculate the adsorption energy, I liked to use a higher basis set to calculate the single-point energy of the molecular structure (optimized) for subsequent calculation of the adsorption energy. But I don't know how to pick method and basis set in cp2k </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/5aa6a39e-11e3-4c99-b94d-25be9229f2b5n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/5aa6a39e-11e3-4c99-b94d-25be9229f2b5n%40googlegroups.com</a>.