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--- exercise:hfx_h2ion [2014/04/10 11:14] – sclelia
+++ exercise:2014_ethz_mmm:hfx_h2ion [2014/10/15 12:39] – exercise:hfx_h2ion renamed to exercise:2014_ethz_mmm:hfx_h2ion oschuett
@@ 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 29: / Line 34: @@
       PSOLVER  WAVELET
     &END POISSON
+    &SCF                 ! need to achieve SCF-convergence at large H-H distances
+      &OT
+        PRECONDITIONER FULL_ALL
+      &END OT
+    &END SCF
     CHARGE 1             ! H2 cation is positively charged...
@@ Line 56: / Line 67: @@
     &END
     &CELL
-      ABC 10.0 10.0 10.0
+      ABC 15.0 15.0 15.0
       PERIODIC NONE  ! Non periodic calculation.
     &END CELL
@@ Line 71: / Line 82: @@
 </code>
+==== Basis Set ====
 <code - HFX_BASIS>
 H DZVP-GTH
@@ Line 95: / Line 107: @@
 </code>
+==== Pseudo Potential ====
 <code - POTENTIAL>
 H GTH-PBE-q1