Data for Multireference protonation energetics of a dimeric model of nitrogenase iron-sulfur clusters
This includes the input and output files for the following paper:
- Huanchen Zhai, Seunghoon Lee, Zhi-Hao Cui, Lili Cao, Ulf Ryde, and Garnet Kin-Lic Chan. "Multireference protonation energetics of a dimeric model of nitrogenase iron-sulfur clusters." arXiv:2305.07227. doi: 10.48550/arXiv.2305.07227.
Software dependences:
python 3.8- DMRG:
block2 >= 0.5.1(with mpi) block2-preview - UHF/DFT/MP2/CCSD:
pyscf 2.1.1pyscf - Workflow control: hife (optional)