Software Inputs

This page was built to help the "first-time users" of various software packages. We gave "ready-made" inputs that will help the beginner to directly perform a specific task at hand, such as optimizing a molecule or periodic system, calculating the UV-Spectrum of a molecule, etc. Most of the inputs have comments that will help the user to understand the respective sections in the inputs. Although we took care while preparing these inputs, it is the user's responsibility to recheck them before performing any serious calculations.

If you benefited from these inputs, you may also look at the page "Post-processing scripts" to help yourself in analyzing the outputs of various software.

We are planning to include the inputs for all the below software packages.

Do visit the sub-pages after June-2022.