Browsing Kjemisk institutt by Author "Aquilante, Francesco"

Now showing items 1-3 of 3

  • Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry 
    Aquilante, Francesco; Delcey, Mickaël G.; Pedersen, Thomas Bondo; Fdez Galvan, Ignacio; Lindh, Roland (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2017)
    The density-fitting technique for approximating electron-repulsion integrals relies on the quality of auxiliary basis sets. These are commonly obtained through data fitting, an approach that presents some shortcomings. On ...
  • Modern quantum chemistry with [Open]Molcas 
    Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A.; Chibotaru, Liviu F.; Conti, Irene; de Vico, Luca; Delcey, Michael; Galván, Ignacio Fdez.; 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 Bondo; Pedraza-Gonzalez, 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 (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This ...
  • Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex 
    Freitag, Leon; Knecht, Stefan; Keller, Sebastian F.; Delcey, Mickaël G.; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland; Reiher, Markus; González, Leticia (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2015)
    Complete active space self-consistent field (CASSCF) wavefunctions and an orbital entanglement analysis obtained from a density-matrix renormalisation group (DMRG) calculation are used to understand the electronic structure, ...