Dear P.U. Neenu Krishna,

You may want to review following useful information:

Calculating charge transfer integrals in organic semiconductors is an important aspect of understanding their electronic properties. In the context of crystallographic data from the Cambridge Crystallographic Data Centre (CCDC), you can use software like Material Studio (which is a commercial product) or other free alternatives to perform these calculations. Here's a simplified procedure for calculating charge transfer integrals using some free software options:

Please note that this is a simplified overview, and the specific steps and software tools you use may vary depending on the organic semiconductor and the level of accuracy you require for your calculations. Additionally, open-source software packages like Quantum ESPRESSO, GPAW, and NWChem may have user manuals and tutorials available that provide guidance on performing such calculations. It's important to ensure that you are following best practices in computational chemistry to obtain reliable results.