Basic Introduction to Computational Chemistry Tools: Spartan (Part-2)

This is the continuation of Spartan - Part 1. In Part-1, I have talked about the basic features that Spartan provides us. Also, I have discussed how to build molecules in Spartan (both in 2D and 3D formats), all types of models and output files available in Spartan. Furthermore, I have discussed bond breaking-bond making and energy optimization. For those, who didn’t check the Part-1 yet, please read it before going further —

Basic Introduction to Computational Chemistry Tools: Spartan (Part-1)

In Part-2, I’ll discuss different types of parameters measuring available in Spartan. Also, I’ll discuss different types of constraining methods available in Spartan. These constraining methods are very much useful for restraining a molecule in a particular geometry and understanding its properties in that specific geometry.

Measuring Parameters:

We can easily measure different types of parameters like bond distance, bond angle and dihedral angle using Spartan. I’m giving a short description of how one can measure these things —

• Measuring Distance: One…