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--- exercise:hfx_h2ion [2014/04/10 15:02] – oschuett
+++ exercises:2014_ethz_mmm:hfx_h2ion [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 6: / Line 6: @@
   * 50% HF exchange, 50% PBE exchange
   * 100% HF exchange, 0% PBE exchange
+===== Questions =====
+  * Report the dissociation curve for the $H^+_2$ ion, for the three fractions of Hartree-Fock exchange employed.
 ===== Required Files =====
+==== Input File ====
 <code - H2ion.inp>
 &GLOBAL
@@ Line 33: / Line 38: @@
       &OT
         PRECONDITIONER FULL_ALL
-      &END
+      &END OT
-    &END
+    &END SCF
     CHARGE 1             ! H2 cation is positively charged...
@@ Line 77: / Line 82: @@
 </code>
+==== Basis Set ====
 <code - HFX_BASIS>
 H DZVP-GTH
@@ Line 101: / Line 107: @@
 </code>
+==== Pseudo Potential ====
 <code - POTENTIAL>
 H GTH-PBE-q1