Open Issues Need Help
View All on GitHub Implement of UCCSD(T) 2 months ago
AI Summary: Implement unrestricted coupled-cluster singles and doubles with perturbative triples [UCCSD(T)] calculations within the ByteQC quantum chemistry package. This requires extending ByteQC to handle unrestricted Hartree-Fock (UHF) reference wavefunctions and implementing the spin-unrestricted CCSD and (T) equations, leveraging its existing GPU acceleration capabilities.
Complexity:
5/5
enhancement help wanted