1.1.6. Citation for OpenMolcas and Molcas

The recommended citations for OpenMolcas are:

OpenMolcas: Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie J. Bao, Sergey I. Bokarev, Nikolay A. Bogdanov, Rebecca K. Carlson, Liviu F. Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G. Delcey, Sijia S. Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Laura Gagliardi, Frédéric Gendron, Angelo Giussani, Leticia González, Gilbert Grell, Meiyuan Guo, Chad E. Hoyer, Marcus Johansson, Sebastian Keller, Stefan Knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A. Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristin Pierloot, Felix Plasser, Markus Reiher, Andrew M. Sand, Igor Schapiro, Prachi Sharma, Christopher J. Stein, Lasse Kragh Sørensen, Donald G. Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz A. Wesołowski, Per-Olof Widmark, Sebastian Wouters, Alexander Zech, J. Patrick Zobel, Roland Lindh. “OpenMolcas: From Source Code to Insight.” Journal of Chemical Theory and Computation, 15 (2019), 5925–5964. DOI: 10.1021/acs.jctc.9b00532

Applications: Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin A. Borin, Liviu F. Chibotaru, Irene Conti, Luca De Vico, Mikael Delcey, Ignacio Fdez. Galván, Nicolas Ferré, Leon Freitag, Marco Garavelli, Xuejun Gong, Stefan Knecht, Ernst D. Larsson, Roland Lindh, Marcus Lundberg, Per Åke Malmqvist, Artur Nenov, Jesper Norell, Michael Odelius, Massimo Olivucci, Thomas B. Pedersen, Laura Pedraza-González, Quan M. Phung, Kristine Pierloot, Markus Reiher, Igor Schapiro, Javier Segarra-Martí, Francesco Segatta, Luis Seijo, Saumik Sen, Dumitru-Claudiu Sergentu, Christopher J. Stein, Liviu Ungur, Morgane Vacher, Alessio Valentini, Valera Veryazov. “Modern quantum chemistry with [Open]Molcas.” The Journal of Chemical Physics, 152 (2020), 214117. DOI: 10.1063/5.0004835

Earlier citations for Molcas are:

Molcas 8: F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey, L. De Vico, I. Fdez. Galván, N. Ferré, L. M. Frutos, L. Gagliardi, M. Garavelli, A. Giussani, C. E. Hoyer, G. Li Manni, H. Lischka, D. Ma, P. Å. Malmqvist, T. Müller, A. Nenov, M. Olivucci, T. B. Pedersen, D. Peng, F. Plasser, B. Pritchard, M. Reiher, I. Rivalta, I. Schapiro, J. Segarra-Martí, M. Stenrup, D. G. Truhlar, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, V. P. Vysotskiy, O. Weingart, F. Zapata, R. Lindh. “Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.” Journal of Computational Chemistry, 37 (2016), 506–541. DOI: 10.1002/jcc.24221

Cholesky infrastructure: F. Aquilante, T. B. Pedersen, V. Veryazov, R. Lindh. “MOLCAS—a software for multiconfigurational quantum chemistry calculations.” Wiley Interdisciplinary Reviews: Computational Molecular Science, 3 (2013), 143–149. DOI: 10.1002/wcms.1117

Molcas 7: F. Aquilante, L. De Vico, N. Ferré, G. Ghigo, P.-Å. Malmqvist, P. Neogrády, T. B. Pedersen, M. Pitoňák, M. Reiher, B. O. Roos, L. Serrano-Andrés, M. Urban, V. Veryazov, R. Lindh. “MOLCAS 7: The Next Generation.” Journal of Computational Chemistry, 31 (2010), 224-247. DOI: 10.1002/jcc.21318

Code development: V. Veryazov, P.-O. Widmark, L. Serrano-Andrés, R. Lindh, B. O. Roos. “2MOLCAS as a development platform for quantum chemistry software.” International Journal of Quantum Chemistry, 100 (2004), 626–635. DOI: 10.1002/qua.20166

Molcas 6: G. Karlström, R. Lindh, P.-Å. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P.-O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrády, L. Seijo. “MOLCAS: a program package for computational chemistry.” Computational Material Science, 28 (2003), 222-239. DOI: 10.1016/S0927-0256(03)00109-5

The following people have contributed to the development of the OpenMolcas software:

Christian Ander, Kerstin Andersson, János G. Ángyán, Francesco Aquilante, Jochen Autschbach, Jie J. Bao, Maria Barysz, Stefano Battaglia, Eugeniusz Bednarz, Nelson H. F. Beebe, Anders Bernhardsson, Margareta R. A. Blomberg, Piotr Borowski, Jonas Boström, Per Boussard, John Burkardt, Yannick Carissan, Liviu Chibotaru, Christophe Chipot, Aron Cohen, David L. Cooper, Maurizio Cossi, Joel Creutzberg, Oleh Danyliv, Mickaël G. Delcey, Ajitha Devarajan, Luca De Vico, Michael Diedenhofen, Sijia S. Dong, Thomas Dresselhaus, Daniel Fairhead, Ignacio Fdez. Galván, Nicolas Ferré, Timo Fleig, Leon Freitag, Luis Manuel Frutos, Markus P. Fülscher, Alexander Gaenko, Laura Gagliardi, Walter Gautschi, Giovanni Ghigo, Coen de Graaf, Gene H. Golub, Sergey Gusarov, Daniel Hagberg, Jun-ya Hasegawa, José Manuel Hermida-Ramón, Bernd Artur Heß, Asbjørn Holt, Chad E. Hoyer, Denis Jelovina, Marcus Johansson, Erik Källman, Gunnar Karlström, Stefan Knecht, Jesper Wisborg Krogh, Teodoro Laino, Giovanni Li Manni, Roland Lindh, Johan Lorentzon, Dongxia Ma, Yingjin Ma, Per Åke Malmqvist, Neil Martinsen-Burrell, Andy May, Manuela Merchán, Samuel Mikes, Abdul Rehaman Moughal Shahi, Thomas Müller, Takahito Nakajima, Naoki Nakatani, Pavel Neogrády, Jesper Norell, Anders Öhrn, Jeppe Olsen, Markus Oppel, Thomas Bondo Pedersen, Daoling Peng, Kurt Pfingst, Quan Phung, Michal Pitoňák, Felix Plasser, Christian Pomelli, Ben Pritchard, Juraj Raab, Gerardo Raggi, Markus Reiher, H. Rieger, Björn O. Roos, Ulf Ryde, Pawel Salek, Andrew M. Sand, Michael A. Saunders, Igor Schapiro, Bernd Schimmelpfennig, Martin Schütz, Luis Seijo, Luis Serrano-Andrés, Kamal Sharkas, Grigory A. Shamov, Prachi Sharma, Per E. M. Siegbahn, Pär Söderhjelm, Lasse Kragh Sørensen, Jonna Stålring, Hermann Stoll, Bingbing Suo, Ben Swerts, Akio Takatsuka, Thorstein Thorsteinsson, Takashi Tsuchiya, Liviu Ungur, Morgane Vacher, Alessio Valentini, Valérie Vallet, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Ulf Wahlgren, Yubin Wang, Mark A. Watson, Hans-Joachim Werner, Oskar Weser, Per-Olof Widmark, Małgorzata Wierzbowska, Alexander Wolf, Sebastian Wouters, Felipe Zapata, Alexander Zech, Yan Zhao, J. Patrick Zobel.