The paper was published in May 23rd, 2024, by the member (authors) of Hylleraas: Bin Gao.
For the full article: Tinned: A symbolic library for response theory and high-order derivatives.
Conclusion
A new C++ library Tinned has been developed for symbolic differentiation and manipulation in response theory. Its current version fully supports the density matrix-based (Thorvaldsen et al., J. Chem. Phys. 2008, 129, 214108) and coupled-cluster response theories, and can be straightforwardly extended to other theoretical levels.
Tinned will greatly simplify the development work of response theory and may lead to a unified framework for response theory at different levels of electronic structure theory.
Acknowledgements
This work was partially supported by the Research Council of Norway through its Centres of Excellence scheme, project number 262695. This work also received support from the Sigma2 through a grant of computer time (Grant no. NN14654K).