Differences

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

--- exercises:2015_ethz_mmm:basis_sets [2015/04/16 14:27] – oschuett
+++ exercises:2015_ethz_mmm:basis_sets [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 89: / Line 89: @@
 ==== 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>
@@ Line 113: / Line 113: @@
 ===== 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 =====
 <code>