Dear Hamed,

As far as I know, Gaussian is written purely or mostly on Fortran so I assume proficient command of this language is required.

Best,

Nikita.

Dear Nikita,

Thank you for your kind response. Actually I'm looking forward to a book or even a tutorial explains some practical aspects of quantum chemistry dealing with DFT and HF based methods especially for coding two-electron integrals.

Dear Hamed,

Sorry, I cannot be of much help on this topic. If I ever find something useful, I will share with you.

Dear Hamed

It is a great honor I can see Iranian researchers want to develop some features with Gaussian software, as one of the most appropriate tools in the field of cheminformatics. For reaching your goal, I think it is better you start by learning python programming language. It can support you to quickly get in touch with hundreds of ideas related to Gaussian.

There are many options with python scripts in which you will be able to save your time for further developing of valuable plugins for Gaussian. On the other hand, python will enable you to design new and simplified platforms for optimizing, converting, and minimizing of chemical ligands that only found in Gaussian suite.

Before everything, you should determine a goal for yourself to become a developer of Gaussian. For instance, you can work on ligand optimizing scripts to expedite the speed of related chemical computations. Developing a python script to run an Atom Centered Density Matrix propagation model smoothly may be an exciting job for you based on your experiences in this field.

Like an ocean, Gaussian codes and its algorithms have considerable depth, and for expanding some ideas in this field, you should search for a different corner to mature your hypothesis. By and large, python is an excellent choice for you about the query you discussed in this question.

Kind regards,

HR