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 14:20] – oschuettexercises:2015_ethz_mmm:basis_sets [2015/04/16 14:21] – oschuett
Line 1: Line 1:
  
 ====== Basis Sets ====== ====== Basis Sets ======
-In this exercise you will compare different basis sets and use them for computing the binding energy of an $H_2$ molecule.+In this exercise you will compare different basis sets and use them for computing the binding energy of an H$_2$ molecule.
  
 The cp2k basis set format is described in detail [[:basis_sets|here]]. The cp2k basis set format is described in detail [[:basis_sets|here]].
  
-===== Part I: Different basis sets for $H$ and $H_2$ =====+===== Part I: Different basis sets for H and H$_2$ =====
 ==== 1.Step ==== ==== 1.Step ====
  
Line 89: Line 89:
  
 ==== 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. Note that this equilibrium distance might also 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>
  
-===== Part II: Estimate the binding energy of $H_2$ =====+===== Part II: Estimate the binding energy of H$_2$ =====
  
 Based on the formula for the //binding energy//, you can now update your table. Based on the formula for the //binding energy//, you can now update your table.
Line 100: Line 100:
  
  
-^ Basis set                  ^ Energy $H$ [$E_h$] ^ Energy $H_2$ [$E_h$] ^ Distance $H_2$ [$Å$] ^ Binding Energy $H_2$ [$E_h$] ^+^ Basis set                  ^ Energy H [$E_h$] ^ Energy H$_2$ [$E_h$] ^ Distance H$_2$ [$Å$] ^ Binding Energy H$_2$ [$E_h$] ^
 | mybasis (from given input) | ....             | ....              | ....            | ....                      | | mybasis (from given input) | ....             | ....              | ....            | ....                      |
 | basis try 1                | ....             | ....              | ....            | ....                      | | basis try 1                | ....             | ....              | ....            | ....                      |
Line 116: Line 116:
 - What is the effect of:\\ - What is the effect of:\\
   * increasing/decreasing the value of the exponents for the given basis?   * 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 $H_2$?+  * adding sets with p,d symmetry to the basis? You have the same effect in H and H$_2$?
  
  
exercises/2015_ethz_mmm/basis_sets.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1