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PSI4

PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or in parallel.

homepage: https://www.psicode.org/

version toolchain
1.7 foss/2021b
1.9.1 foss/2023a

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