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electronic-structure

Here are 3 public repositories matching this topic...

Frost-group / hpc-bin

Jarv's files from the HPC ~/bin

shell hpc pbs electronic-structure

Updated May 14, 2024
Shell

Sumner-Group / Gaussian-External-CFOUR

Script to couple CFOUR with Gaussian via the "External" keyword

computational-chemistry electronic-structure anharmonic-frequencies sextic-distortion gaussian16 cfour

Updated Aug 19, 2023
Shell

EPCCed / intro_to_cp2k

density-functional-theory quantum-chemistry cp2k electronic-structure

Updated Apr 8, 2024
Shell

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