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--- exercises:2019_conexs_newcastle:ex1 [2019/09/11 03:01] – [Part 5: (Optional) Testing your parameters] abussy
+++ exercises:2019_conexs_newcastle:ex1 [2019/09/11 03:03] – [Part 4: Computing PDOS] abussy
@@ Line 396: / Line 396: @@
 When the calculation is done, open the file
     *h2o-k1-1.pdos
-and compare your calculated energies to the experimental measurements reported in the attached paper. As a reminder, one 1 a.u. = 27.212 eV. Look in particular on the energy differences between the three valence states.
+and compare your calculated energies to the experimental measurements reported in the attached paper, e.g. Fig. 1. As a reminder, one 1 a.u. = 27.212 eV. Look in particular on the energy differences between the three valence states.
+{{:exercises:2019_conexs_newcastle:h2o_pes.pdf | Water PES}}
 ----
 =====Part 5: (Optional) Testing your parameters=====
@@ Line 414: / Line 414: @@
 (choose one of the suggested in the brackets). The suggestions are given from less accurate to more accurate. When you feel comfortable, feel free to experiment with other keywords!   Note that using e.g. a larger basis set will make the calculation take longer, so you might want to do something else in the mean time.
-{{:exercises:2019_conexs_newcastle:h2o_pes.pdf | Water PES}}