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

• المؤلفون الرئيسيون: 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
• مؤلفون آخرون: SOLAR ENERGY RESEARCH INST OF S'PORE
• التنسيق: مقال
• اللغة: English
• منشور في: WILEY 2022
• الموضوعات: 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
• الوصول للمادة أونلاين: https://scholarbank.nus.edu.sg/handle/10635/228727
• المؤسسة: National University of Singapore

10.1002/jcc.24221