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--- exercises:2017_ethz_mmm:reaction_energy_2017 [2017/04/28 14:41] – dpasserone
+++ exercises:2017_ethz_mmm:reaction_energy_2017 [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 107: / Line 107: @@
 At the line concerning the exchange and correlation potential, you prescribe the level of theory:
 <note important>
-* hf.inc for Hartree-Fock
+  * hf.inc for Hartree-Fock
-* pbe.inc for DFT/PBE, with gradient corrected local density
+  * pbe.inc for DFT/PBE, with gradient corrected local density
-* b3lyp.inp for hybrid functional containing a percentage of exact exchange
+  * b3lyp.inp for hybrid functional containing a percentage of exact exchange
 </note>
@@ Line 126: / Line 126: @@
 === BONUS TRACK ===
+<note tip>We may be interested in the visualisation of the electronic density. Copy the ''ethanol.inp'' into ''ethanol_dens.inp''.</note>
+Add the following sections:
+**under &DFT**
+<code cp2k>
+       &PRINT
+          &E_DENSITY_CUBE
+          &END
+       &END
+       &SCF
+          SCF_GUESS RESTART
+       &END
+</code>
+This tells to read the old wavefunction and to print the cubefile of the density.
+At the end of the input file:
+<code cp2k>
+&EXT_RESTART
+     RESTART_FILE_NAME ./c2h6o-1.restart
+&END
+</code>
+Then, change ''RUN_TYPE GEO_OPT'' to ''RUN_TYPE ENERGY'' to only run a single point calculation. It will generate a cubefile with the density which you may visualize with VMD.