Kylin: An Ab-Initio Quantum Chemistry Package

Especially Developed for DMRG-Based Methods
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News

  • 2026.02.12: Kylin v1.4 was released.

Version 1.4

  • Two new modules for automated active space construction:
    • [avas]
    • [icas]
  • New module for calculation of NMR shielding constants at the CASSCF level:
    • [nmr]
  • [gugaci] module:
    • Supports calculation of dipole expectation values and transition moments.
  • [dmrg] module:
    • Supports calculation of dipole expectation values and transition moments.
  • [casscf] and [dmrgscf] modules:
    • Convergence has been optimized.
    • Supports state-averaged calculations for different spin states.

Previous Versions

  • 2025.01.26: Kylin v1.3 was released.
  • 2024.07.01: Kylin v1.2 was released.
  • 2024.02.01: Kylin v1.1 was released.
  • 2023.01.06: Kylin v1.0 was released.