Creating a Molecule of [NiCl₄]^2-

The following are instructions on how to set up a calculation, these are not detailed as it assumes you are familiar with the process from the first year lab, if you are unsure or have problems please go back to the first year lab for more detailed instructions on how to "build" a molecule.

• Create a new folder called "2ndyearlab" where you will save all your files
• Launch gaussview
• select create a new molecule if the molecule window is not present
• On the controls palette click on the button that has a grey periodic table (or element fragment) on it:

  

• Select the tetrahedral Ni

  

• and click inside the molecule window to create a tetrahedral Ni fragment

  

• now select the Cl atom and replace each of the H-atoms with a Cl-atom

  

• now we need to ensure the molecule has full tetrahedral symmetry so on the edit tab select Point Group

  

• click enable point group symmetry, select Td, and click ok

  

• You have now created your NiCl₄ molecule

• When you are ready move onto the next step, which is setting up the optimisation