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exercises:2015_ethz_mmm:basis_sets [2015/04/16 14:27] – oschuettexercises:2015_ethz_mmm:basis_sets [2015/04/16 15:00] – [3.Step] oschuett
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 ==== 3.Step ==== ==== 3.Step ====
-Repeat the procedure for H$_2$. For this you will have to add a second H atom to the coordinate section and run a geometry optimization to determine the equilibrium distance. Note that this equilibrium distance might also depend on your basis-set.+Repeat the procedure for H$_2$. For this you will have to add a second H atom to the coordinate section and run a **geometry optimization** to determine the equilibrium distance. Howto run a geometry optimization was covered in a [[geometry_optimization|previous exercise]]. Note that the equilibrium distance will depend on your basis set.
  
 <note important> The H$_2$ molecule does not have unpaired electrons. Remember to take out the LSD and MULTIPLICITY keywords.</note> <note important> The H$_2$ molecule does not have unpaired electrons. Remember to take out the LSD and MULTIPLICITY keywords.</note>
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 ===== Part III: Questions ===== ===== Part III: Questions =====
-  - What is the effect of changing the exponents in a basis-set? +  - What is the effect of changing the exponents in a basis set? 
-  - What is the effect of adding p- and d-function to the basis-set? Do H and H$_2$ respond differently?+  - What is the effect of adding p- and d-function to the basis set? Do H and H$_2$ respond differently?
  
  
-===== Appendix: Literature Basis-Sets =====+===== Appendix: Literature Basis Sets =====
  
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exercises/2015_ethz_mmm/basis_sets.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1