Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table - Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.; Chibotaru, Liviu F.; Delcey, Mickaël G.; De Vico, Luca; Fdez. Galván, Ignacio; Ferré, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; et al. (Journal of computational chemistry, 2016)
Keywords: Algorithms; Approximation; Chemical Sciences; Chemistry; electron correlation; Electrons; gradients; Kemi; Macrocyclic Compounds - chemistry; molecular dynamics; Molecular Dynamics Simulation; Natural Sciences; Naturvetenskap; Optimization algorithms; or physical chemistry; parallelization; Quantum Theory; relativistic; Simulation; Software; Teoretisk kemi (Här ingår: Beräkningskemi); Theoretical and; Theoretical Chemistry (including Computational Chemistry); Thermodynamics; Thymidine - chemistry; relativistic; molecular dynamics; parallelization; gradients; electron correlation