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Developed by the Pacific Northwest National Laboratory, NWChem is an open-source computational chemistry package designed to handle both quantum chemical and molecular dynamics simulations. It scales exceptionally well on multi-core desktop systems and high-performance computing clusters alike. Searching for "cracked" versions or unofficial "updates" for

| Software | Features | License | |----------|----------|---------| | | Wide range of methods including DFT, post-HF, solvation models. Comparable usage scale to Gaussian | Free (registration required) | | NWChem | DFT, post-HF, molecular dynamics, scalable to massively parallel systems | Open-source | | CP2K | AIMD, DFT, QM/MM, solid-state and molecular simulations | Open-source (GPL) | | ORCA | Extensive DFT and post-HF capabilities; popular in academic research | Free for academic use | | Psi4 | Python-based, modern DFT and post-HF methods | Open-source (BSD) | | PySCF | Python library for electronic structure calculations | Open-source (BSD) | The term "cracked UPD" refers to a software

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