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PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
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Adding einsums-capable energy codes, including CCSD, CCSD(T), CCD, CC2, and CC3
1c5a248View on GitHubMerge pull request #87 from lothian/fix/optional-torch
87f3c18View on GitHubReverted changes to ccresponse.py from November 17, 2025, because they fail in the linear response function. Not sure why, but I'll fix them again later when I overhaul the response codes.
2a9a70eView on GitHubRemove torch from core dependencies, make optional.
61ba890View on GitHubCorrecting erroneous Avvoo similarity-transformed perturbation tensor.
3a3cccbView on GitHub