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F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey et al., Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations Across the Periodic Table, J. Comput. Chem, vol.37, pp.506-541, 2016.
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I. Fdez, M. Galván, A. Vacher, C. Alavi, F. Angeli et al., Openmolcas: From source code to insight, vol.15, pp.5925-5964, 2019.
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V. Veryazov, P. Widmark, L. Serrano-andrés, R. Lindh, and B. O. Roos, MOLCAS as a development platform for quantum chemistry softwares, Int. J. Quantum Chem, vol.100, pp.626-653, 2004.

G. Kova?evi? and V. Veryazov, Luscus: molecular viewer and editor for MOLCAS, Journal of Cheminformatics, vol.7, p.16, 2015.

F. Aquilante, T. B. Pedersen, V. Veryazov, and R. Lindh, Molcas-a software for multiconfigurational quantum chemistry calculations, Wiley Interdiscip. Rev.: Comput. Mol. Sci, vol.3, pp.143-149, 2013.

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F. Aquilante, M. G. Delcey, T. B. Pedersen, I. Fdez, R. Galván et al., Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry, Mol. Phys, vol.115, pp.2052-2064, 2017.

F. Aquilante, L. Boman, J. Boström, H. Koch, T. B. Pedersen et al., Cholesky decomposition techniques in electronic structure theory, Challenges and Advances in Computational Chemistry and Physics, vol.13, pp.301-344, 2011.

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V. Malmqvist and . Veryazov, Parallelization of a multiconfigurational perturbation theory, Journal of computational chemistry, vol.34, pp.1937-1948, 2013.

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R. Lindh, U. Ryu, and B. Liu, The reduced multiplication scheme of the rys quadrature and new recurrence relations for auxiliary function based two-electron integral evaluation, The Journal of chemical physics, vol.95, pp.5889-5897, 1991.

R. Lindh, The reduced multiplication scheme of the rys-gauss quadrature for 1st order integral derivatives, Theoretica chimica acta, vol.85, pp.423-440, 1993.

A. Bernhardsson, R. Lindh, J. Olsen, and M. Fulscher, A direct implementation of the second-order derivatives of multiconfigurational scf energies and an analysis of the preconditioning in the associated response equation, Molecular Physics, vol.96, pp.617-628, 1999.

L. K. Sørensen, E. Kieri, S. Srivastav, M. Lundberg, and R. Lindh, Implementation of a semiclassical light-matter interaction using the gauss-hermite quadrature: A simple alternative to the multipole expansion, Phys. Rev. A, vol.99, p.13419, 2019.

R. Lindh, J. W. Krogh, M. Schütz, and K. Hirao, Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations, Theoretical Chemistry Accounts, vol.110, pp.156-164, 2003.

T. B. Pedersen, F. Aquilante, and R. Lindh, Density fitting with auxiliary basis sets from cholesky decompositions, Theor. Chem. Acc, vol.124, pp.1-10, 2009.

F. Aquilante, L. Gagliardi, T. B. Pedersen, and R. Lindh, Atomic cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency, J. Chem. Phys, vol.130, p.154107, 2009.

I. Fdez, M. G. Galván, T. B. Delcey, F. Pedersen, R. Aquilante et al., Analytical state-average complete-active-space self-consistent field nonadiabatic coupling vectors: Implementation with density-fitted two-electron integrals and application to conical intersections, J. Chem. Theory Comput, vol.12, pp.3636-3653, 2016.

M. G. Delcey, L. Freitag, T. B. Pedersen, F. Aquilante, R. Lindh et al., Analytical gradients of complete active space self-consistent field energies using cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex, J. Chem. Phys, vol.140, p.174103, 2014.

P. Merlot, T. Kjaergaard, T. Helgaker, R. Lindh, F. Aquilante et al., Attractive electron-electron interactions within robust local fitting approximations, J. Comput. Chem, vol.34, pp.1486-1496, 2013.

L. N. Wirz, S. S. Reine, and T. B. Pedersen, On Resolutionof-the-Identity Electron Repulsion Integral Approximations and Variational Stability, J. Chem. Theory Comput, vol.13, pp.4897-4906, 2017.

B. O. Roos, The complete active space self-consistent field method and its applications in electronic structure calculations, Advances in Chemical Physics

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J. Olsen, B. O. Roos, P. Jorgensen, and H. J. Jensen, Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces, J. Chem. Phys, vol.89, pp.2185-2192, 1988.

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S. Battaglia and R. Lindh, Extended dynamically weighted CASPT2: the best of two worlds, J. Chem. Theory Comput, 2020.

P. Malmqvist, Calculation of transformation density matrices by nonunitary orbital transformations, Int. J. Quantum Chem, vol.30, p.479, 1986.

P. Å. Malmqvist and B. O. Roos, The CASSCF state interaction method, Chem. Phys. Letters, vol.155, pp.189-194, 1989.

P. Malmqvist, B. O. Roos, and B. Schimmelpfennig, The Restricted Active Space (RAS) State Interaction Approach with Spin-Orbit Coupling, Chem. Phys. Letters, vol.357, pp.230-240, 2002.

P. Malmqvist and V. Veryazov, The binatural orbitals of electronic transitions, Molecular Physics, vol.110, pp.2455-2464, 2012.

S. Keller, M. Dolfi, M. Troyer, and M. Reiher, An efficient matrix product operator representation of the quantum-chemical hamiltonian, J. Chem. Phys, vol.143, p.244118, 2015.

S. Keller and M. Reiher, Spin-adapted matrix product states and operators, J. Chem. Phys, vol.144, p.134101, 2016.

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Y. Ma, S. Knecht, and M. Reiher, Multiconfigurational effects in theoretical resonance Raman spectra, Chem. Phys. Chem, vol.18, pp.384-393, 2017.

L. Freitag, Y. Ma, A. Baiardi, S. Knecht, and M. Reiher, Approximate analytical gradients and nonadiabatic couplings for the state-average density matrix renormalization group selfconsistent-field method, J. Chem. Theory Comput, vol.15, pp.6724-6737, 2019.

L. Freitag, S. Knecht, C. Angeli, and M. Reiher, Multireference perturbation theory with Cholesky decomposition for the density matrix renormalization group, J. Chem. Theory Comput, vol.13, pp.451-459, 2017.

P. Sharma, V. Bernales, S. Knecht, D. G. Truhlar, and L. Gagliardi, Density matrix renormalization group pairdensity functional theory (DMRG-PDFT): Singlet-triplet gaps in polyacenes and polyacetylenes, Chem. Sci, vol.10, p.1716, 2019.

S. Knecht, S. Keller, J. Autschbach, and M. Reiher, A nonorthogonal state-interaction approach for matrix product state wave functions, J. Chem. Theory Comput, vol.12, pp.5881-5894, 2016.

S. Dolgov, B. Khoromskij, I. Oseledets, and D. Savostyanov, Computation of extreme eigenvalues in higher dimensions using block tensor train format, Comput. Phys. Comm, vol.185, pp.1207-1216, 2014.

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C. Angeli, R. Cimiraglia, and J. Malrieu, N-electron valence state perturbation theory: A fast implementation of the strongly contracted variant, Chem. Phys. Lett, vol.350, pp.297-305, 2001.

C. Angeli, R. Cimiraglia, and J. Malrieu, N-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants, J. Chem. Phys, vol.117, pp.9138-9153, 2002.

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T. Husch, L. Freitag, and M. Reiher, Calculation of ligand dissociation energies in large transition-metal complexes, J. Chem. Theory Comput, vol.14, pp.2456-2468, 2018.

S. Wouters, W. Poelmans, P. W. Ayers, and D. Van-neck, CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry, Comput. Phys. Commun, vol.185, pp.1501-1514, 2014.

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Q. M. Phung and K. Pierloot, Low-lying electromeric states in chloro-ligated Iron(IV)-Oxo porphyrin as a model for compound I, studied with second-order perturbation theory based on density matrix renormalization group, J. Chem. Theory. Comput, 2019.

Q. M. Phung, S. Wouters, and K. Pierloot, Cumulant approximated second-order perturbation theory based on the density matrix renormalization group for transition metal complexes: a benchmark study, J. Chem. Theory. Comput, vol.12, pp.4352-4361, 2016.

L. N. Pham and M. T. Nguyen, Another look at photoelectron spectra of the anion Cr 2 O ? 2 : Multireference character and energetic degeneracy, J. Chem. Theory. Comput, vol.14, pp.4833-4843, 2018.

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Y. Kurashige, J. Chalupsk?, T. N. Lan, and T. Yanai, Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group, J. Chem. Phys, vol.141, p.174111, 2014.

B. O. Roos, R. Lindh, P. Å. Malmqvist, V. Veryazov, and P. Widmark, Multiconfigurational Quantum Chemistry, pp.1-224, 2016.

V. Veryazov, P. Å. Malmqvist, and B. O. Roos, How to select active space for multiconfigurational quantum chemistry?, Inter. J. Quantum Chem, vol.111, pp.3329-3338, 2011.

C. Stein and M. Reiher, SCINE autoCAS, 2018.

C. J. Stein and M. Reiher, autoCAS: a program for fully automated multi-configurational calculations, J. Comput. Chem, vol.40, pp.2216-2226, 2019.

C. J. Stein and M. Reiher, Automated selection of active orbital spaces, J. Chem. Theory Comput, vol.12, pp.1760-1771, 2016.

C. J. Stein and M. Reiher, Automated identification of relevant frontier orbitals for chemical compounds and processes, Chimia, vol.71, pp.170-176, 2017.

C. J. Stein, V. Burg, and M. Reiher, The delicate balance of static and dynamic electron correlation, J. Chem. Theory Comput, vol.12, pp.3764-3773, 2016.

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S. Vancoillie, P. Malmqvist, and K. Pierloot, Calculation of EPR g Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory (CASPT2), Chem. Phys. Chem, vol.8, pp.1803-1815, 2007.

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B. O. Roos, P. Malmqvist, and L. Gagliardi, Exploring the actinide-actinide bond: Theoretical studies of the chemical bond in Ac 2 , Th 2 , Pa 2 , and U 2, J. Am. Chem. Soc, vol.128, pp.17000-17006, 2006.

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P. Malmqvist, K. Pierloot, A. R. Shahi, C. J. Cramer, and L. Gagliardi, The restricted active space followed by secondorder perturbation theory method: Theory and application to the study of CuO 2 and Cu 2 O 2 systems, J. Chem. Phys, vol.128, p.204109, 2008.

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S. Vancoillie, P. Malmqvist, and V. Veryazov, Potential energy surface of the chromium dimer re-re-revisited with multiconfigurational perturbation theory, J. Chem. Theory Comput, vol.12, pp.1647-1655, 2016.

J. S. Anderson, A. T. Gallagher, J. A. Mason, and T. D. Harris, A five-coordinate heme dioxygen adduct isolated within a metal-organic framework, J. Am. Chem. Soc, vol.136, pp.16489-16492, 2014.

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