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References

This page collects the paper references cited by the manual. Use the OpenQP platform paper when citing the code itself, and add method-specific references when a paper uses MRSF-TDDFT, SOC, scalar relativistic correction, PCM/ddX, or related workflows.

OpenQP

  • Mironov V, Komarov K, Li J, Gerasimov I, Nakata H, Mazaherifar M, Ishimura K, Park W, Lashkaripour A, Oh M, Huix-Rotllant M, Lee S, and Choi CH. "OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem." Journal of Chemical Theory and Computation 20, 9464-9477 (2024). doi:10.1021/acs.jctc.4c01117

MRSF-TDDFT

  • Lee S, Filatov M, Lee S, and Choi CH. "Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix." Journal of Chemical Physics 149, 104101 (2018). doi:10.1063/1.5044202
  • Lee S, Kim EE, Nakata H, Lee S, and Choi CH. "Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)." Journal of Chemical Physics 150, 184111 (2019). doi:10.1063/1.5086895
  • Park W, Komarov K, Lee S, and Choi CH. "Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory: Multireference Advantages with the Practicality of Linear Response Theory." Journal of Physical Chemistry Letters 14, 8896-8908 (2023). doi:10.1021/acs.jpclett.3c02296
  • Lee S, Park W, and Choi CH. "Expanding Horizons in Quantum Chemical Studies: The Versatile Power of MRSF-TDDFT." Accounts of Chemical Research 58, 208-217 (2025). doi:10.1021/acs.accounts.4c00640
  • Park W, Lee S, Komarov K, Mironov V, Nakata H, Zeng T, Huix-Rotllant M, and Choi CH. "MRSF-TDDFT: A new tool in quantum chemistry for better understanding molecules and materials." Bulletin of the Korean Chemical Society 46, 330-346 (2025). doi:10.1002/bkcs.70011

Spin-Orbit Coupling

  • Komarov K, Park W, Lee S, Zeng T, and Choi CH. "Accurate Spin-Orbit Coupling by Relativistic Mixed-Reference Spin-Flip-TDDFT." Journal of Chemical Theory and Computation 19, 953-964 (2023). doi:10.1021/acs.jctc.2c01036
  • Hess BA, Marian CM, Wahlgren U, and Gropen O. "A mean-field spin-orbit method applicable to correlated wavefunctions." Chemical Physics Letters 251, 365-371 (1996). doi:10.1016/0009-2614(96)00119-4
  • Marian CM. "Spin-orbit coupling and intersystem crossing in molecules." WIREs Computational Molecular Science 2, 187-203 (2012). doi:10.1002/wcms.83

Scalar Relativistic Correction

  • Douglas M and Kroll NM. "Quantum electrodynamical corrections to the fine structure of helium." Annals of Physics 82, 89-155 (1974). doi:10.1016/0003-4916(74)90333-9
  • Hess BA. "Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations." Physical Review A 33, 3742-3748 (1986). doi:10.1103/PhysRevA.33.3742

PCM and ddX

  • Tomasi J, Mennucci B, and Cammi R. "Quantum mechanical continuum solvation models." Chemical Reviews 105, 2999-3094 (2005). doi:10.1021/cr9904009
  • Herbert JM. "Dielectric continuum methods for quantum chemistry." WIREs Computational Molecular Science 11, e1519 (2021). doi:10.1002/wcms.1519
  • Cances E, Maday Y, and Stamm B. "Domain decomposition for implicit solvation models." Journal of Chemical Physics 139, 054111 (2013). doi:10.1063/1.4816767
  • Lipparini F, Stamm B, Cances E, Maday Y, and Mennucci B. "Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives." Journal of Chemical Theory and Computation 9, 3637-3648 (2013). doi:10.1021/ct400280b
  • ddX continuum-solvation library. ddsolvation/ddX