CP2K Open Source Molecular Dynamics

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exercises:2014_ethz_mmm:hfx_h2ion

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exercise:hfx_h2ion [2014/04/10 15:06] – oschuettexercise:hfx_h2ion [2014/04/11 12:54] – sclelia
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   * 50% HF exchange, 50% PBE exchange   * 50% HF exchange, 50% PBE exchange
   * 100% HF exchange, 0% 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 ===== ===== Required Files =====
 +
 +==== Input File ====
 <code - H2ion.inp> <code - H2ion.inp>
 &GLOBAL &GLOBAL
Line 77: Line 82:
 </code> </code>
  
 +==== Basis Set ====
 <code - HFX_BASIS> <code - HFX_BASIS>
 H DZVP-GTH H DZVP-GTH
Line 101: Line 107:
 </code> </code>
  
 +==== Pseudo Potential ====
 <code - POTENTIAL> <code - POTENTIAL>
 H GTH-PBE-q1 H GTH-PBE-q1
exercises/2014_ethz_mmm/hfx_h2ion.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1