PySCF extension for optical/magnetic properties of lanthanide-based materials

• Simply add ./liblan to your PYTHONPATH.

• Prerequisites

  • PySCF 1.7 or higher, and all dependencies
  • sympy 1.7 or higher (will be removed in future version)

• One-shot DMET for molecular systems
• DMET impurity solvers: HF, (SA-)CASSCF
• All electron/DMET-based CASSI-SO
• Regularized DIIS

• You may find examples for running CASSI-SO calculations in /liblan_preview/examples. Specifically, the benchmarks (on 3d-SIMs) could be found in liblan_preview/benchmarks.
• To carry out a DMET+CASSI-SO calculation you have to run the script run_cassiso.py twice:
  • Run run_cassiso.py
  • Look for the $title_imp_rohf_orbs.molden file, from which you should look for suitable CAS orbitals and write them down in $title_cas_info
  • Run run_cassiso.py again

• TBD