This includes the input and output files for the following paper:
- Huanchen Zhai, and Garnet Kin-Lic Chan. "A comparison between the one-and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group." J. Chem. Phys. 157, 164108 (2022). doi: 10.1063/5.0107805.
Software dependences:
python 3.8
- DMRG:
block2 >= 0.5.1
(with mpi) block2-preview - DFT/CASSCF:
pyscf 2.0.1
pyscf
Files:
- Cu atom
- [00] 1-step SOC approach
- [02] 2-step SOC approach
- Au atom
- [00] 1-step SOC approach
- [02] 2-step SOC approach
- DyCl6 (monomer)
- [00] mean-field and DMRG-CASSCF
- [01] orbitals for 2-step (depends on [00])
- [02] 1-step SOC approach (depends on [00])
- [04] 2-step SOC approach with 21 states per multiplicity (depends on [01])
- [05] 2-step SOC approach with 42 states per multiplicity (depends on [01])
- [06] 2-step SOC approach with 84 states per multiplicity (depends on [01])
- Dy2Cl10 (dimer)
- [00] mean-field and orbitals for 1-step
- [01] orbitals for 2-step (depends on [00])
- [02] 1-step SOC-DMRG (depends on [00])
- [04] 2-step SU2-DMRG without SOC (depends on [01])
- [05] 2-step SU2-DMRG 1TTDM (depends on [04])
- [06] 2-step effective Hamiltonian diagonalization (depends on [05])