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

by 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
Published 2022

OpenMolcas: From Source Code to Insight

by 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
Published 2022