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, Mickaël; Fdez. Galván, Ignacio; Ferré, Nicolas; Freitag, Leon; et al. (The Journal of chemical physics, 2020)
Keywords: CASPT2 versus density functional theory; Chemical Sciences; Chemistry; Computational methods; Computer software; Density functional theory; Density matrix renormalization group; Electronic structure; Excitation energies; Fysikalisk kemi; Fysikalisk kemi (Här ingår: Yt- och kolloidkemi); INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Kemi; Magnetic properties; Molecular dynamics; Natural Sciences; Naturvetenskap; or physical chemistry; Physical Chemistry; Physical Chemistry (including Surface- and Colloid Chemistry); Physics; Potential energy surfaces; Quantum chemistry; Quantum mechanical/molecular mechanical calculations; Theoretical and; Wave functions; X-ray absorption spectroscopy; Density matrix renormalization group; Computational methods; Excitation energies; Quantum chemistry; Computer software; Quantum mechanical/molecular mechanical calculations; Potential energy surfaces; Molecular dynamics; CASPT2 versus density functional theory; X-ray absorption spectroscopy