The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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

doi:10.1021/acs.jctc.3c00182

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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. ChibotaruNicholas 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

Research output: Contribution to journal › Article › peer-review

208 Citations (SciVal)

Abstract

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.

Original language	English
Pages (from-to)	6933–6991
Number of pages	59
Journal	Journal of Chemical Theory and Computation
DOIs	https://doi.org/10.1021/acs.jctc.3c00182
Publication status	Published - 22 May 2023
Externally published	Yes

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10.1021/acs.jctc.3c00182

https://doi.org/10.1021/acs.jctc.3c00182

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Li Manni, G., Fdez. Galván, I., Alavi, A., Aleotti, F., Aquilante, F., Autschbach, J., Avagliano, D., Baiardi, A., Bao, J. J., Battaglia, S., Birnoschi, L., Blanco-González, A., Bokarev, S. I., Broer, R., Cacciari, R., Calio, P. B., Carlson, R. K., Carvalho Couto, R., Cerdán, L., ... Lindh, R. (2023). The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. Journal of Chemical Theory and Computation, 6933–6991. https://doi.org/10.1021/acs.jctc.3c00182

@article{bb58636a091142b3830a24d28d645318,

title = "The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry",

abstract = "The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.",

author = "\{Li Manni\}, Giovanni and \{Fdez. Galv{\'a}n\}, Ignacio and Ali Alavi and Flavia Aleotti and Francesco Aquilante and Jochen Autschbach and Davide Avagliano and Alberto Baiardi and Bao, \{Jie J.\} and Stefano Battaglia and Letitia Birnoschi and Alejandro Blanco-Gonz{\'a}lez and Bokarev, \{Sergey I.\} and Ria Broer and Roberto Cacciari and Calio, \{Paul B.\} and Carlson, \{Rebecca K.\} and \{Carvalho Couto\}, Rafael and Luis Cerd{\'a}n and Chibotaru, \{Liviu F.\} and Chilton, \{Nicholas F.\} and Church, \{Jonathan Richard\} and Irene Conti and Sonia Coriani and Juliana Cu{\'e}llar-Zuquin and Daoud, \{Razan E.\} and Nike Dattani and Piero Decleva and \{de Graaf\}, Coen and Delcey, \{Micka{\"e}l G.\} and \{De Vico\}, Luca and Werner Dobrautz and Dong, \{Sijia S.\} and Rulin Feng and Nicolas Ferr{\'e} and Michael Filatov(Gulak) and Laura Gagliardi and Marco Garavelli and Leticia Gonz{\'a}lez and Yafu Guan and Meiyuan Guo and Hennefarth, \{Matthew R.\} and Hermes, \{Matthew R.\} and Hoyer, \{Chad E.\} and Miquel Huix-Rotllant and Jaiswal, \{Vishal Kumar\} and Andy Kaiser and Kaliakin, \{Danil S.\} and Marjan Khamesian and King, \{Daniel S.\} and Vladislav Kochetov and Marek Kro{\'s}nicki and Kumaar, \{Arpit Arun\} and Larsson, \{Ernst D.\} and Susi Lehtola and Marie-Bernadette Lepetit and Hans Lischka and \{L{\'o}pez R{\'i}os\}, Pablo and Marcus Lundberg and Dongxia Ma and Sebastian Mai and Philipp Marquetand and Merritt, \{Isabella C. D.\} and Francesco Montorsi and Maximilian M{\"o}rchen and Artur Nenov and Nguyen, \{Vu Ha Anh\} and Yoshio Nishimoto and Oakley, \{Meagan S.\} and Massimo Olivucci and Markus Oppel and Daniele Padula and Riddhish Pandharkar and Phung, \{Quan Manh\} and Felix Plasser and Gerardo Raggi and Elisa Rebolini and Markus Reiher and Ivan Rivalta and Daniel Roca-Sanju{\'a}n and Thies Romig and Safari, \{Arta Anushirwan\} and Aitor S{\'a}nchez-Mansilla and Sand, \{Andrew M.\} and Igor Schapiro and Scott, \{Thais R.\} and Javier Segarra-Mart{\'i} and Francesco Segatta and Dumitru-Claudiu Sergentu and Prachi Sharma and Ron Shepard and Yinan Shu and Staab, \{Jakob K.\} and Straatsma, \{Tjerk P.\} and S{\o}rensen, \{Lasse Kragh\} and Tenorio, \{Bruno Nunes Cabral\} and Truhlar, \{Donald G.\} and Liviu Ungur and Morgane Vacher and Valera Veryazov and Vo{\ss}, \{Torben Arne\} and Oskar Weser and Dihua Wu and Xuchun Yang and David Yarkony and Chen Zhou and Zobel, \{J. Patrick\} and Roland Lindh",

note = "Publisher: American Chemical Society",

year = "2023",

month = may,

day = "22",

doi = "10.1021/acs.jctc.3c00182",

language = "English",

pages = "6933–6991",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "American Chemical Society",

}

Li Manni, G, Fdez. Galván, I, Alavi, A, Aleotti, F, Aquilante, F, Autschbach, J, Avagliano, D, Baiardi, A, Bao, JJ, Battaglia, S, Birnoschi, L, Blanco-González, A, Bokarev, SI, Broer, R, Cacciari, R, Calio, PB, Carlson, RK, Carvalho Couto, R, Cerdán, L, Chibotaru, LF, Chilton, NF, Church, JR, Conti, I, Coriani, S, Cuéllar-Zuquin, J, Daoud, RE, Dattani, N, Decleva, P, de Graaf, C, Delcey, MG, De Vico, L, Dobrautz, W, Dong, SS, Feng, R, Ferré, N, Filatov(Gulak), M, Gagliardi, L, Garavelli, M, González, L, Guan, Y, Guo, M, Hennefarth, MR, Hermes, MR, Hoyer, CE, Huix-Rotllant, M, Jaiswal, VK, Kaiser, A, Kaliakin, DS, Khamesian, M, King, DS, Kochetov, V, Krośnicki, M, Kumaar, AA, Larsson, ED, Lehtola, S, Lepetit, M-B, Lischka, H, López Ríos, P, Lundberg, M, Ma, D, Mai, S, Marquetand, P, Merritt, ICD, Montorsi, F, Mörchen, M, Nenov, A, Nguyen, VHA, Nishimoto, Y, Oakley, MS, Olivucci, M, Oppel, M, Padula, D, Pandharkar, R, Phung, QM, Plasser, F, Raggi, G, Rebolini, E, Reiher, M, Rivalta, I, Roca-Sanjuán, D, Romig, T, Safari, AA, Sánchez-Mansilla, A, Sand, AM, Schapiro, I, Scott, TR, Segarra-Martí, J, Segatta, F, Sergentu, D-C, Sharma, P, Shepard, R, Shu, Y, Staab, JK, Straatsma, TP, Sørensen, LK, Tenorio, BNC, Truhlar, DG, Ungur, L, Vacher, M, Veryazov, V, Voß, TA, Weser, O, Wu, D, Yang, X, Yarkony, D, Zhou, C, Zobel, JP & Lindh, R 2023, 'The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry', Journal of Chemical Theory and Computation, pp. 6933–6991. https://doi.org/10.1021/acs.jctc.3c00182

TY - JOUR

T1 - The OpenMolcas Web

T2 - A Community-Driven Approach to Advancing Computational Chemistry

AU - Li Manni, Giovanni

AU - Fdez. Galván, Ignacio

AU - Alavi, Ali

AU - Aleotti, Flavia

AU - Aquilante, Francesco

AU - Autschbach, Jochen

AU - Avagliano, Davide

AU - Baiardi, Alberto

AU - Bao, Jie J.

AU - Battaglia, Stefano

AU - Birnoschi, Letitia

AU - Blanco-González, Alejandro

AU - Bokarev, Sergey I.

AU - Broer, Ria

AU - Cacciari, Roberto

AU - Calio, Paul B.

AU - Carlson, Rebecca K.

AU - Carvalho Couto, Rafael

AU - Cerdán, Luis

AU - Chibotaru, Liviu F.

AU - Chilton, Nicholas F.

AU - Church, Jonathan Richard

AU - Conti, Irene

AU - Coriani, Sonia

AU - Cuéllar-Zuquin, Juliana

AU - Daoud, Razan E.

AU - Dattani, Nike

AU - Decleva, Piero

AU - de Graaf, Coen

AU - Delcey, Mickaël G.

AU - De Vico, Luca

AU - Dobrautz, Werner

AU - Dong, Sijia S.

AU - Feng, Rulin

AU - Ferré, Nicolas

AU - Filatov(Gulak), Michael

AU - Gagliardi, Laura

AU - Garavelli, Marco

AU - González, Leticia

AU - Guan, Yafu

AU - Guo, Meiyuan

AU - Hennefarth, Matthew R.

AU - Hermes, Matthew R.

AU - Hoyer, Chad E.

AU - Huix-Rotllant, Miquel

AU - Jaiswal, Vishal Kumar

AU - Kaiser, Andy

AU - Kaliakin, Danil S.

AU - Khamesian, Marjan

AU - King, Daniel S.

AU - Kochetov, Vladislav

AU - Krośnicki, Marek

AU - Kumaar, Arpit Arun

AU - Larsson, Ernst D.

AU - Lehtola, Susi

AU - Lepetit, Marie-Bernadette

AU - Lischka, Hans

AU - López Ríos, Pablo

AU - Lundberg, Marcus

AU - Ma, Dongxia

AU - Mai, Sebastian

AU - Marquetand, Philipp

AU - Merritt, Isabella C. D.

AU - Montorsi, Francesco

AU - Mörchen, Maximilian

AU - Nenov, Artur

AU - Nguyen, Vu Ha Anh

AU - Nishimoto, Yoshio

AU - Oakley, Meagan S.

AU - Olivucci, Massimo

AU - Oppel, Markus

AU - Padula, Daniele

AU - Pandharkar, Riddhish

AU - Phung, Quan Manh

AU - Plasser, Felix

AU - Raggi, Gerardo

AU - Rebolini, Elisa

AU - Reiher, Markus

AU - Rivalta, Ivan

AU - Roca-Sanjuán, Daniel

AU - Romig, Thies

AU - Safari, Arta Anushirwan

AU - Sánchez-Mansilla, Aitor

AU - Sand, Andrew M.

AU - Schapiro, Igor

AU - Scott, Thais R.

AU - Segarra-Martí, Javier

AU - Segatta, Francesco

AU - Sergentu, Dumitru-Claudiu

AU - Sharma, Prachi

AU - Shepard, Ron

AU - Shu, Yinan

AU - Staab, Jakob K.

AU - Straatsma, Tjerk P.

AU - Sørensen, Lasse Kragh

AU - Tenorio, Bruno Nunes Cabral

AU - Truhlar, Donald G.

AU - Ungur, Liviu

AU - Vacher, Morgane

AU - Veryazov, Valera

AU - Voß, Torben Arne

AU - Weser, Oskar

AU - Wu, Dihua

AU - Yang, Xuchun

AU - Yarkony, David

AU - Zhou, Chen

AU - Zobel, J. Patrick

AU - Lindh, Roland

N1 - Publisher: American Chemical Society

PY - 2023/5/22

Y1 - 2023/5/22

N2 - The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.

AB - The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.

U2 - 10.1021/acs.jctc.3c00182

DO - 10.1021/acs.jctc.3c00182

M3 - Article

SN - 1549-9618

SP - 6933

EP - 6991

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

ER -

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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