OpenMolcas: From Source Code to Insight

• Main Authors: Galvan, Ignacio Fdez, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickael G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Manuel Frutos, Luis, Gagliardi, Laura, Gendron, Frederic, Giussani, Angelo, Gonzalez, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovacevic, Goran, Kallman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, Joao Pedro, Malmqvist, Per Ake, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Quan, Manh Phung, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sorensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesolowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J Patrick, Lindh, Roland
• Other Authors: CHEMISTRY
• Format: Article
• Language: English
• Published: AMER CHEMICAL SOC 2022
• Subjects: Science & Technology; Physical Sciences; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; Chemistry; Physics; DENSITY-FUNCTIONAL THEORY; 2ND-ORDER PERTURBATION-THEORY; MATRIX RENORMALIZATION-GROUP; AB-INITIO CALCULATIONS; GENERALIZED GRADIENT APPROXIMATION; CORRELATED-PARTICIPATING-ORBITALS; TRANSITION-METAL-COMPLEXES; STATE-INTERACTION APPROACH; POTENTIAL-ENERGY SURFACES; MOLECULAR WAVE-FUNCTIONS
• Online Access: https://scholarbank.nus.edu.sg/handle/10635/228707
• Institution: National University of Singapore

10.1021/acs.jctc.9b00532