dft based tools

What are Some Popular DFT-Based Tools Used in Catalysis?

Several DFT-based software packages are widely used in catalysis research. Some of the most popular ones include:
VASP (Vienna Ab-initio Simulation Package): Known for its robust performance in simulating periodic systems, such as surfaces and bulk materials.
Gaussian: Often used for molecular systems and known for its versatility in handling various types of calculations.
Quantum ESPRESSO: An open-source package suitable for a wide range of materials science applications.
CP2K: Ideal for large-scale simulations and mixed quantum/classical (QM/MM) calculations.

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