Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

• Main Authors: Aquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K, Chibotaru, Liviu F, Delcey, Mickael G, De Vico, Luca, Galvan, Ignacio Fdez, Ferre, Nicolas, Frutos, Luis Manuel, Gagliardi, Laura, Garavelli, Marco, Giussani, Angelo, Hoyer, Chad E, Li Manni, Giovanni, Lischka, Hans, Ma, Dongxia, Malmqvist, Per Ake, Mueller, Thomas, Nenov, Artur, Olivucci, Massimo, Pedersen, Thomas Bondo, Peng, Daoling, Plasser, Felix, Pritchard, Ben, Reiher, Markus, Rivalta, Ivan, Schapiro, Igor, Segarra-Marti, Javier, Stenrup, Michael, Truhlar, Donald G, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P, Weingart, Oliver, Zapata, Felipe, Lindh, Roland
• Other Authors: SOLAR ENERGY RESEARCH INST OF S'PORE
• Format: Article
• Language: English
• Published: WILEY 2022
• Subjects: Science & Technology; Physical Sciences; Chemistry, Multidisciplinary; Chemistry; electron correlation; gradients; molecular dynamics; parallelization; relativistic; 2ND-ORDER PERTURBATION-THEORY; DENSITY-FUNCTIONAL THEORY; AUXILIARY BASIS-SETS; 2-DIMENSIONAL ELECTRONIC SPECTROSCOPY; DIRECT CONFIGURATION-INTERACTION; CONSISTENT-FIELD METHOD; MULTIPLE ACTIVE SPACES; AB-INITIO SIMULATIONS; SINGLE-ION MAGNET; MOLECULAR-DYNAMICS
• Online Access: https://scholarbank.nus.edu.sg/handle/10635/228727
• Institution: National University of Singapore

10.1002/jcc.24221