Kylin: An Ab-Initio Quantum Chemistry Package

Especially Developed for DMRG-Based Methods
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Kylin is an ab-initio quantum chemistry software package for evaluating electronic structures of molecular systems with high precision and efficiency.

The ab-initio methods are fundamental and powerful tools in quantum chemistry researches. Because of their less dependence on artificial assumptions and parameter fittings, the ab-initio methods are usually more reliable, but more expensive at the same time, in the study of electronic structures of complex systems such as radicals, transition metal compounds, and large conjugated molecules.

Kylin is designed for efficient ab-initio DMRG calculations of large sized active space with up to more than 100 active orbitals. The major features of the Kylin program are:

  • Hartree-Fock (HF)
  • Configuration interaction (CI)
  • Perturbation theory (PT)
  • Complete active space self-consistent-field (CASSCF)
  • Density matrix renormalization group (DMRG)
  • Multi-reference CI (MRCI)
  • Multi-reference PT (MRPT)


Ab-Initio Methods

Kylin provides a complete and efficient workflow of typical ab-initio quantum chemistry methods.


Kylin provides an efficient DMRG implementation for DMRG-CI and DMRG-SCF calculations.

Mixed Precision

Kylin uses mixed precision techniques to improve the efficiency of DMRG calculations.