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--- exercises:2015_ethz_mmm:basis_sets [2015/04/16 14:23] – [Part II: Estimate the binding energy of H$_2$] 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:\\
+  - 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
@@ Line 160: / Line 157: @@
 .25000000          1.00000000
+</code>