Modern quantum chemistry with [Open]Molcas von Aquilante, Francesco, Autschbach, Jochen, Baiardi, Alberto, Battaglia, Stefano, Borin, Veniamin A., Chibotaru, Liviu F., Conti, Irene, De Vico, Luca, Delcey, Mickaël, Fdez. Galván, Ignacio, Ferré, Nicolas, Freitag, Leon, Garavelli, Marco, Gong, Xuejun, Knecht, Stefan, Larsson, Ernst D., Lindh, Roland, Lundberg, Marcus, Malmqvist, Per Åke, Nenov, Artur, Norell, Jesper, Odelius, Michael, Olivucci, Massimo, Pedersen, Thomas B., Pedraza-González, Laura, Phung, Quan M., Pierloot, Kristine, Reiher, Markus, Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Seijo, Luis, Sen, Saumik, Sergentu, Dumitru-Claudiu, Stein, Christopher J., Ungur, Liviu, Vacher, Morgane, Valentini, Alessio, Veryazov, Valera

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Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals von Aquilante, Francesco, Pedersen, Thomas Bondo, Lindh, Roland

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Unbiased auxiliary basis sets for accurate two-electron integral approximations von Aquilante, Francesco, Lindh, Roland, Bondo Pedersen, Thomas

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First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order von Prager, Stefan, Zech, Alexander, Aquilante, Francesco, Dreuw, Andreas, Wesolowski, Tomasz A.

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Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry von Roca-Sanjuán, Daniel, Aquilante, Francesco, Lindh, Roland

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Orthogonality of embedded wave functions for different states in frozen-density embedding theory von Zech, Alexander, Aquilante, Francesco, Wesolowski, Tomasz A

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Strong correlation treated via effective hamiltonians and perturbation theory von Li Manni, Giovanni, Aquilante, Francesco, Gagliardi, Laura

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MOLCAS-a software for multiconfigurational quantum chemistry calculations von Aquilante, Francesco, Pedersen, Thomas Bondo, Veryazov, Valera, Lindh, Roland

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Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals von Timrov, Iurii, Aquilante, Francesco, Cococcioni, Matteo, Marzari, Nicola

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Accurate ab initio density fitting for multiconfigurational self-consistent field methods von Aquilante, Francesco, Pedersen, Thomas Bondo, Lindh, Roland, Roos, Björn Olof, Sánchez de Merás, Alfredo, Koch, Henrik

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cis-[RuII(bpy)₂(H₂O)₂]²⁺ Water-Oxidation Catalyst Revisited von Sala, Xavier, Ertem, Mehmed Z, Vigara, Laura, Todorova, Tanya K, Chen, Weizhong, Rocha, Reginaldo C, Aquilante, Francesco, Cramer, Christopher J, Gagliardi, Laura, Llobet, Antoni

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Analytic derivatives for the Cholesky representation of the two-electron integrals von Aquilante, Francesco, Lindh, Roland, Pedersen, Thomas Bondo

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Fast noniterative orbital localization for large molecules von Aquilante, Francesco, Bondo Pedersen, Thomas, Sánchez de Merás, Alfredo, Koch, Henrik

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Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions von Boström, Jonas, Veryazov, Valera, Aquilante, Francesco, Bondo Pedersen, Thomas, Lindh, Roland

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Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions von Boström, Jonas, Aquilante, Francesco, Pedersen, Thomas Bondo, Lindh, Roland

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Systematic truncation of the virtual space in multiconfigurational perturbation theory von Aquilante, Francesco, Todorova, Tanya Kumanova, Gagliardi, Laura, Pedersen, Thomas Bondo, Roos, Björn Olof

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Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods von Srnec, Martin, Aquilante, Francesco, Ryde, Ulf, Rulíšek, Lubomír

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A theoretical investigation of valence and Rydberg electronic states of acrolein von Aquilante, Francesco, Barone, Vincenzo, Roos, Björn O.

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SplitGAS Method for Strong Correlation and the Challenging Case of Cr2 von Li Manni, Giovanni, Ma, Dongxia, Aquilante, Francesco, Olsen, Jeppe, Gagliardi, Laura

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Density fitting with auxiliary basis sets from Cholesky decompositions von Pedersen, Thomas Bondo, Aquilante, Francesco, Lindh, Roland

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