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: CHEMISTRY
• 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