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Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules and solids.
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Sand, A. M.; Hoyer, C. E.; Sharkas, K.; Kidder, K. M.; Lindh, R.; Truhlar, D. G.; Gagliardi, L. Analytic Gradients for Complete Active Space Pair-Density Functional Theory. J. Chem. Theory Comput. 2018
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Hallmen, P. P.; Werner, H.-J.; Kats, D.; Lenz, S.; Rauhut, G.; Stoll, H.; Van Slageren, J. Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes. Phys. Chem. Chem. Phys 2019
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Sharma, P.; Pahls, D. R.; Ramirez, B. L.; Lu, C. C.; Gagliardi, L. Multiple Bonds in Uranium–Transition Metal Complexes. Inorg. Chem. 2019
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Pandharkar, R.; Hermes, M. R.; Cramer, C. J.; Gagliardi, L. Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method. J. Phys. Chem. Lett 2019
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Nishio, S.; Kurashige, Y. Rank-one basis made from matrix-product states for a low-rank approximation of molecular aggregates. J. Chem. Phys. 2019
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Wang, Y.; Ni, Z.; Li, W.; Li, S. Cluster-in-Molecule Local Correlation Approach for Periodic Systems. J. Chem. Theory Comput. 2019
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Hermes, M. R.; Gagliardi, L. Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method. J. Chem. Theory Comput. 2019
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Bao, J. J.; Truhlar, D. G. Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree–Fock Orbitals. J. Chem. Theory Comput. 2019
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Khedkar, A.; Roemelt, M. Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory. J. Chem. Theory Comput. 2019
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Pandharkar, R.; Hermes, M. R.; Cramer, C. J.; Gagliardi, L. Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method. J. Phys. Chem. Lett 2019
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Wilbraham, L.; Verma, P.; Truhlar, D. G.; Gagliardi, L.; Ciofini, I. Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost. J. Phys. Chem. Lett. 2017
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