1.1.6. Citation for OpenMolcas and Molcas¶
The recommended citation for OpenMolcas is:
OpenMolcas v23.02: Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh. “The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.” Journal of Chemical Theory and Computation, 19 (2023), 6933–6991. doi:10.1021/acs.jctc.3c00182
Earlier citations for OpenMolcas and Molcas are:
OpenMolcas v19.11 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
OpenMolcas v19.11: 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
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, Imaad Ansari, Francesco Aquilante, Jochen Autschbach, Jie J. Bao, Maria Barysz, Stefano Battaglia, Eugeniusz Bednarz, Nelson H. F. Beebe, Anders Bernhardsson, Margareta R. A. Blomberg, Sergey I. Bokarev, Piotr Borowski, Jonas Boström, Per Boussard, John Burkardt, Paul B. Calio, Yannick Carissan, Liviu Chibotaru, Christophe Chipot, Jonathan R. Church, Aron Cohen, David L. Cooper, Sonia Coriani, Maurizio Cossi, Joel Creutzberg, Oleh Danyliv, Nike Dattani, Danjo De Chavez, Mickaël G. Delcey, Ajitha Devarajan, Luca De Vico, Michael Diedenhofen, Werner Dobrautz, Sijia S. Dong, Thomas Dresselhaus, Thomas J. Duignan, Daniel Fairhead, Ignacio Fdez. Galván, Rulin Feng, Nicolas Ferré, Timo Fleig, Niclas Forsberg, Leon Freitag, Luis Manuel Frutos, Markus P. Fülscher, Alexander Gaenko, Laura Gagliardi, Walter Gautschi, Giovanni Ghigo, Coen de Graaf, Joseph Golab, Gene H. Golub, Sergey Gusarov, Daniel Hagberg, Jun-ya Hasegawa, Matthew R. Hermes, José Manuel Hermida-Ramón, Bernd Artur Heß, Asbjørn Holt, Chad E. Hoyer, Denis Jelovina, Marcus Johansson, Andy Kaiser, Erik Källman, Gunnar Karlström, Stefan Knecht, Vladislav Kochetov, Jesper Wisborg Krogh, Teodoro Laino, Susi Lehtola, Giovanni Li Manni, Roland Lindh, Johan Lorentzon, Dongxia Ma, Yingjin Ma, Per Åke Malmqvist, Neil Martinsen-Burrell, Andy May, Manuela Merchán, Isabella C. D. Merritt, Deyan Mihaylov, Samuel Mikes, Abdul Rehaman Moughal Shahi, Thomas Müller, Takahito Nakajima, Naoki Nakatani, Pavel Neogrády, Yoshio Nishimoto, 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, Andrzej J. Sadlej, Arta Safari, Pawel Salek, Andrew M. Sand, Michael A. Saunders, Igor Schapiro, Bernd Schimmelpfennig, Martin Schütz, Thais Scott, 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, Tjerk P. Straatsma, Bingbing Suo, Ben Swerts, Akio Takatsuka, Bruno N. C. Tenorio, 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, Chen Zhou, J. Patrick Zobel.