Mastering DFT Calculations: A Step-by-Step Guide Using Gaussian Program

<h1>Introduction</h1> <p>Density functional theory (DFT) is an electronic structure calculation method that is widely used in the field of physical chemistry, material science, and condensed matter physics. Gaussian program is one of the most frequently used computational chemistry packages for DFT calculations. In this article, we will give a brief overview of how to perform DFT calculations using Gaussian program.</p> <h1>Setting up the Gaussian input file</h1> <p>Before performing the DFT calculation, determine and create your molecule, the molecule that you are going to count. Then you can set up the Gaussian input file. An example of a simple input file is:</p> <p><a href="https://medium.com/@ariniqurrataayun0/mastering-dft-calculations-a-step-by-step-guide-using-gaussian-program-a9d67689d03b"><strong>Read More</strong></a></p>