Currently, ByteQC does not support Unrestricted Coupled-Cluster methods (UCCSD, UCCSD(T)), which limits its application to a significant class of chemical systems.
The goal of this issue is to add support for UCCSD(T) calculations in ByteQC. This would involve:
- Support for Unrestricted Hartree-Fock (UHF) reference wavefunctions.
- Implementation of the spin-unrestricted CCSD equations for amplitude and energy calculations.
- Implementation of the spin-unrestricted (T) correction.
This issue will serve as the central hub for tracking all progress, discussions, and updates related to UCCSD(T) support.
Community feedback and contributions are welcome.
Currently, ByteQC does not support Unrestricted Coupled-Cluster methods (UCCSD, UCCSD(T)), which limits its application to a significant class of chemical systems.
The goal of this issue is to add support for UCCSD(T) calculations in ByteQC. This would involve:
This issue will serve as the central hub for tracking all progress, discussions, and updates related to UCCSD(T) support.
Community feedback and contributions are welcome.