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

Citation:

Giovanni Li Manni, 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. , Couto, Rafael Carvalho, 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 , Ríos, Pablo López, Lundberg, Marcus , Ma, Dongxia , Mai, Sebastian , Marquetand, Philipp , Merritt, Isabella CD, 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-Sanjuan, 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 Cabr, 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 , and Lindh, Roland . 2023. “The Openmolcas Web: A Community-Driven Approach To Advancing Computational Chemistry”. Journal Of Chemical Theory And Computation, 19, Pp. 6933 - 6991. https://doi.org/10.1021/acs.jctc.3c00182.

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.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.

Notes:

doi: 10.1021/acs.jctc.3c00182