Greetings!
There is no clear 'best' software, as it depends on the task at hand. For calculations on discrete molecules, ORCA (6.0.X) is a strong option. The software is free for academic use and handles most DFT jobs efficiently. It is actively maintained by Frank Neese's group and offers a wide range of advanced electronic structure methods, including coupled-cluster, multireference approaches, and properties calculations.
A major advantage of ORCA is its user community. The ORCA Forum (linked below) is a resource for troubleshooting, discussions, and tips: https://orcaforum.kofo.mpg.de/app.php/portal
However, for other tasks, such as periodic systems (solids, surfaces), molecular dynamics, or high-throughput workflows, other software like CP2K, or Quantum ESPRESSO might be more suitable. Always consider the method, system size, and desired accuracy when choosing computational chemistry software.
Hope it helps.
The answer depend strongly on what you want to do. So please rephrase your question around what you plan to do, search this website for similar questions and then eventually repost it.
I would recommend two software that are widely used in computational chemistry: Gaussian and Orca.
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