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--- exercises:common:lr-tddft [2022/11/14 13:32] – jglan
+++ exercises:common:lr-tddft [2022/11/14 13:33] (current) – jglan
@@ Line 1: / Line 1: @@
-This is a copy from [[How to run a XAS LR-TDDFT calculation
+This is a copy from [[https://www.cp2k.org/howto:xas_tdp|How to run a XAS LR-TDDFT calculation
-|https://www.cp2k.org/howto:xas_tdp]].
+]], written by Augustin Bussy.
-Credit: Augustin Bussy
-The details of the method can be found in [[ https://pubs.rsc.org/en/Content/ArticleLanding/2021/CP/D0CP06164F#!divAbstract | Physical Chemistry Chemical Physics, 2021, DOI: 10.1039/D0CP06164F]]. Please cite this paper if you were to use the XAS_TDP method for work you publish.
+The details of the method can be found in [[ https://pubs.rsc.org/en/Content/ArticleLanding/2021/CP/D0CP06164F#!divAbstract | Physical Chemistry Chemical Physics, 2021, DOI: 10.1039/D0CP06164F]]. Please cite this paper if you were to use the XAS_TDP method for the work you publish.
 ====== How to run XAS LR-TDDFT calculations ======
-This a a short tutorial on how to run near-edge X-ray absorption spectroscopy calculations using linear-response TDDFT. The method is implemented in CP2K under the XAS_TDP name. It relies on core-level specific approximations that enables efficient calculations of large and periodic systems. Both K- and L-edge are available.  Note that XAS LR-TDDFT comes with a correction scheme, described further down this tutorial.
+This is a short tutorial on how to run near-edge X-ray absorption spectroscopy calculations using linear-response TDDFT. The method is implemented in CP2K under the XAS_TDP name. It relies on core-level specific approximations that enable efficient calculations of large and periodic systems. Both K- and L-edge are available.  Note that XAS LR-TDDFT comes with a correction scheme, described further down this tutorial.
 ===== Brief theory recap =====