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Cited by 396

The DOI matches its Crossref record; 384 of the 384 references it cites were found in a registry or an index.

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

Open access
Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickaël G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland·2023·Journal of Chemical Theory and Computation
DOI 10.1021/acs.jctc.3c00182
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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.

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Authors
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., Chibotaru, L. F., Chilton, N. F., Church, J. R., Conti, I., Coriani, S., Cuéllar-Zuquin, J., Daoud, R. E., Dattani, N., Decleva, P., de Graaf, C., Delcey, M. G., De Vico, L., Dobrautz, W., Dong, S. S., Feng, R., Ferré, N., Filatov(Gulak), M., Gagliardi, L., Garavelli, M., González, L., Guan, Y., Guo, M., Hennefarth, M. R., Hermes, M. R., Hoyer, C. E., Huix-Rotllant, M., Jaiswal, V. K., Kaiser, A., Kaliakin, D. S., Khamesian, M., King, D. S., Kochetov, V., Krośnicki, M., Kumaar, A. A., Larsson, E. D., Lehtola, S., Lepetit, M.-B., Lischka, H., López Ríos, P., Lundberg, M., Ma, D., Mai, S., Marquetand, P., Merritt, I. C. D., Montorsi, F., Mörchen, M., Nenov, A., Nguyen, V. H. A., Nishimoto, Y., Oakley, M. S., Olivucci, M., Oppel, M., Padula, D., Pandharkar, R., Phung, Q. M., Plasser, F., Raggi, G., Rebolini, E., Reiher, M., Rivalta, I., Roca-Sanjuán, D., Romig, T., Safari, A. A., Sánchez-Mansilla, A., Sand, A. M., Schapiro, I., Scott, T. R., Segarra-Martí, J., Segatta, F., Sergentu, D.-C., Sharma, P., Shepard, R., Shu, Y., Staab, J. K., Straatsma, T. P., Sørensen, L. K., Tenorio, B. N. C., Truhlar, D. G., Ungur, L., Vacher, M., Veryazov, V., Voß, T. A., Weser, O., Wu, D., Yang, X., Yarkony, D., Zhou, C., Zobel, J. P., & Lindh, R.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2023-05-22
Volume
19
Issue
20
Pages
6933-6991
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/acs.jctc.3c00182
OpenAlex
W4377292669
Cited by
396
References
384
FWCI
45.54
Type
journal article
Language
en
Open access
hybrid

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CoChat. (2026). Citation check: The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. https://app.cochat.ai/papers/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. https://doi.org/10.1021/acs.jctc.3c00182

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.