CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2015_ethz_mmm:basis_sets

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revisionBoth sides next revision
exercises:2015_ethz_mmm:basis_sets [2015/04/16 14:23] – [Part II: Estimate the binding energy of H$_2$] oschuettexercises:2015_ethz_mmm:basis_sets [2015/04/16 14:27] – oschuett
Line 113: Line 113:
  
 ===== Part III: Questions ===== ===== Part III: Questions =====
- +  - What is the effect of changing the exponents in a basis-set? 
-- What is the effect of:\\ +  - What is the effect of adding p- and d-function to the basis-set? Do H and H$_2$ respond differently?
-  * increasing/decreasing the value of the exponents for the given basis? +
-  * adding sets with p,d symmetry to the basis? You have the same effect in H and H$_2$? +
- +
- +
-===== Part IV: Additional basis sets =====+
  
  
 +===== Appendix: Literature Basis-Sets =====
  
 +<code>
 H  pc-0 H  pc-0
   2   2
Line 160: Line 157:
           1.25000000          1.00000000           1.25000000          1.00000000
  
- +</code>
  
  
exercises/2015_ethz_mmm/basis_sets.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1