Quantum Chemistry Programs Collection

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🔮Psychic

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“Python library for reading, writing, and converting computational chemistry file formats and generating input files.”

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🔮Psychic

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“AI-enhanced computational chemistry”

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🔥Fire

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“A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals”