I used to have access to VASP, but my current place of employment requires accessing VASP through Materials by Design, which eliminates the ability to use it effectively in automation. I am currently replacing VASP with QuantumEspresso as my PAW code.
some video references:
Timm. M "Introduction to Performing DFT Calculations" https://www.youtube.com/watch?v=Ez_Fm4iTUeo&list=PLWwg6IeNmtILAZKhLGnPPWmyGymQwW7Wo
some general references:
ORCA
ORCA is distributed as a binary. To install, download the necessary binary from the ORCA forum website; you will need to register and login to have access to the Downloads section.
ORCA_ROOT_DIR="C:\Users\ragasej1\bin\orca_5_0_3"
electronic structure calculations
ab-initio MD calculations:
Sometimes, you will need basis sets
https://pc2.uni-paderborn.de/fileadmin/pc2/events/2020-02-10_Winterschool/RagnarBjornsson-Paderborn-ORCAtalk.pdf
structural optimization
molecular dynamics