Francesco Aquilante
Francesco Aquilante
EPFL - École Polytechnique Fédérale de Lausanne
Verified email at epfl.ch
Title
Cited by
Cited by
Year
MOLCAS 7: the next generation
F Aquilante, L De Vico, N Ferré, G Ghigo, P Malmqvist, P Neogrády, ...
Journal of computational chemistry 31 (1), 224-247, 2010
15752010
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Journal of computational chemistry 37 (5), 506-541, 2016
9702016
Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato …
F Aquilante, PĹ Malmqvist, TB Pedersen, A Ghosh, BO Roos
Journal of Chemical Theory and Computation 4 (5), 694-702, 2008
3132008
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
F Aquilante, TB Pedersen, R Lindh
The Journal of chemical physics 126 (19), 194106, 2007
2872007
Unbiased auxiliary basis sets for accurate two-electron integral approximations
F Aquilante, R Lindh, T Bondo Pedersen
The Journal of chemical physics 127 (11), 114107, 2007
2162007
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
F Aquilante, L Gagliardi, TB Pedersen, R Lindh
The Journal of chemical physics 130 (15), 154107, 2009
1712009
Accurate ab initio density fitting for multiconfigurational self-consistent field methods
F Aquilante, TB Pedersen, R Lindh, BO Roos, A Sánchez de Merás, ...
The Journal of chemical physics 129 (2), 024113, 2008
1672008
Density fitting with auxiliary basis sets from Cholesky decompositions
TB Pedersen, F Aquilante, R Lindh
Theoretical Chemistry Accounts 124 (1-2), 1-10, 2009
144*2009
Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry
D Roca‐Sanjuán, F Aquilante, R Lindh
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 585-603, 2012
1342012
Fast noniterative orbital localization for large molecules
F Aquilante, T Bondo Pedersen, A Sánchez de Merás, H Koch
The Journal of chemical physics 125 (17), 174101, 2006
1232006
Fdez
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Galván, I, 506-541, 0
123
The cis‐[RuII(bpy)2(H2O)2]2+ Water‐Oxidation Catalyst Revisited
X Sala, MZ Ertem, L Vigara, TK Todorova, W Chen, RC Rocha, ...
Angewandte Chemie International Edition 49 (42), 7745-7747, 2010
1132010
Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)
LM Lawson Daku, F Aquilante, TW Robinson, A Hauser
Journal of chemical theory and computation 8 (11), 4216-4231, 2012
1102012
OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
1052019
On the analysis of the Cr− Cr multiple bond in several classes of dichromium compounds
G La Macchia, G Li Manni, TK Todorova, M Brynda, F Aquilante, BO Roos, ...
Inorganic chemistry 49 (11), 5216-5222, 2010
892010
A theoretical investigation of valence and Rydberg electronic states of acrolein
F Aquilante, V Barone, BO Roos
The Journal of chemical physics 119 (23), 12323-12334, 2003
882003
SplitGAS Method for Strong Correlation and the Challenging Case of Cr2
G Li Manni, D Ma, F Aquilante, J Olsen, L Gagliardi
Journal of chemical theory and computation 9 (8), 3375-3384, 2013
872013
Calibration of Cholesky auxiliary basis sets for multiconfigurational perturbation theory calculations of excitation energies
J Boström, MG Delcey, F Aquilante, L Serrano-Andrés, TB Pedersen, ...
Journal of chemical theory and computation 6 (3), 747-754, 2010
792010
MOLCAS—a software for multiconfigurational quantum chemistry calculations
F Aquilante, TB Pedersen, V Veryazov, R Lindh
Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (2), 143-149, 2013
692013
Fdez. Galván, I.; Ferré, N.; Frutos, LM; Gagliardi, L
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Molcas 8, 506-541, 2016
672016
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