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Francesco Aquilante
Francesco Aquilante
EPFL - École Polytechnique Fédérale de Lausanne
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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
17542010
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
15372016
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
8742019
Modern quantum chemistry with [Open] Molcas
F Aquilante, J Autschbach, A Baiardi, S Battaglia, VA Borin, LF Chibotaru, ...
The Journal of chemical physics 152 (21), 2020
4162020
Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato …
F Aquilante, PÅ Malmqvist, TB Pedersen, A Ghosh, BO Roos
Journal of chemical theory and computation 4 (5), 694-702, 2008
4022008
Unbiased auxiliary basis sets for accurate two-electron integral approximations
F Aquilante, R Lindh, T Bondo Pedersen
The Journal of chemical physics 127 (11), 2007
3572007
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), 2007
3572007
Fdez
F Aquilante, J Autschbach, RK Carlson, LF Chibotaru, MG Delcey, ...
Galván, I, 506-541, 0
261
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), 2009
2582009
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
2252012
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), 2008
2172008
Density fitting with auxiliary basis sets from Cholesky decompositions
TB Pedersen, F Aquilante, R Lindh
Theoretical Chemistry Accounts 124, 1-10, 2009
1852009
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), 2006
1792006
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
1622012
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 19 (20), 6933-6991, 2023
1482023
Analytical state-average complete-active-space self-consistent field nonadiabatic coupling vectors: Implementation with density-fitted two-electron integrals and application to …
I Fdez. Galván, MG Delcey, TB Pedersen, F Aquilante, R Lindh
Journal of Chemical Theory and Computation 12 (8), 3636-3653, 2016
1272016
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
1232013
The cis-[RuII (bpy) 2 (H2O) 2] 2+ water-oxidation catalyst revisited
X Sala, MZ Ertem, L Vigara, TK Todorova, W Chen, RC Rocha, ...
Angew. Chem., Int. Ed 49 (42), 7745-7747, 2010
1202010
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
1112003
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
1042010
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Artikelen 1–20