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

Although much of its discovery process is descriptive and qualitative, chemistry is fundamentally a quantitative science. It serves a wide range of human needs, activities, and concerns. Chemistry attained a quantitative science status through the development of one major discipline in science, namely, quantum mechanics and molecular mechanics. Molecular mechanics, quantum mechanics, and quantum chemical calculations provide structures, relative stabilities, properties, and spectra of isolated molecules.

Though there is a difference between quantum mechanics and molecular mechanics — Quantum mechanical calculations describe the electronic behaviour of atoms and molecules, and this is what makes it suitable for the site of failure of Molecular Mechanical calculations, which is the calculation of bond formation and dissociation energies, but QM methods are expensive from a computational perspective. Whatever in both cases, we use some tools for our quantum chemical calculations. One of the hugely used software is Spartan.

Version and Supported Systems:

• It was first released in the year 1991 as Spartan version 1 for Unix OS. But as of now, the latest available stable version is Spartan’18.
• It’s available for Windows, Linux, and…