@article {27313,
	title = {The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry},
	journal = {Journal of Chemical Theory and Computation},
	volume = {19},
	number = {20},
	year = {2023},
	note = {doi: 10.1021/acs.jctc.3c00182},
	month = {2023},
	pages = {6933 - 6991},
	publisher = {American Chemical Society},
	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.},
	isbn = {1549-9618},
	url = {https://doi.org/10.1021/acs.jctc.3c00182},
	author = {Li Manni, Giovanni and Fdez. Galv{\'a}n, Ignacio and Alavi, Ali and Aleotti, Flavia and Aquilante, Francesco and Autschbach, Jochen and Avagliano, Davide and Alberto Baiardi and Bao, Jie J. and Stefano Battaglia and Birnoschi, Letitia and Blanco-Gonz{\'a}lez, Alejandro and Bokarev, Sergey I. and Broer, Ria and Cacciari, Roberto and Calio, Paul B. and Carlson, Rebecca K. and Carvalho Couto, Rafael and Cerd{\'a}n, Luis and Chibotaru, Liviu F. and Chilton, Nicholas F. and Church, Jonathan Richard and Irene Conti and Coriani, Sonia and Cu{\'e}llar-Zuquin, Juliana and Daoud, Razan E. and Dattani, Nike and Decleva, Piero and de Graaf, Coen and Delcey, Micka{\"e}l G. and De Vico, Luca and Dobrautz, Werner and Dong, Sijia S. and Feng, Rulin and Ferr{\'e}, Nicolas and Filatov(Gulak), Michael and Gagliardi, Laura and Garavelli, Marco and Gonz{\'a}lez, Leticia and Guan, Yafu and Guo, Meiyuan and Hennefarth, Matthew R. and Hermes, Matthew R. and Hoyer, Chad E. and Huix-Rotllant, Miquel and Jaiswal, Vishal Kumar and Kaiser, Andy and Kaliakin, Danil S. and Khamesian, Marjan and King, Daniel S. and Kochetov, Vladislav and Kro{\'s}nicki, Marek and Kumaar, Arpit Arun and Ernst D. Larsson and Lehtola, Susi and Lepetit, Marie-Bernadette and Lischka, Hans and L{\'o}pez R{\'\i}os, Pablo and Lundberg, Marcus and Ma, Dongxia and Mai, Sebastian and Marquetand, Philipp and Merritt, Isabella C. D. and Montorsi, Francesco and M{\"o}rchen, Maximilian and Nenov, Artur and Nguyen, Vu Ha Anh and Nishimoto, Yoshio and Oakley, Meagan S. and Olivucci, Massimo and Oppel, Markus and Padula, Daniele and Pandharkar, Riddhish and Phung, Quan Manh and Plasser, Felix and Raggi, Gerardo and Rebolini, Elisa and Reiher, Markus and Rivalta, Ivan and Roca-Sanjuan, Daniel and Romig, Thies and Safari, Arta Anushirwan and S{\'a}nchez-Mansilla, Aitor and Sand, Andrew M. and Schapiro, Igor and Scott, Thais R. and Segarra-Mart{\'\i}, Javier and Francesco Segatta and Dumitru-Claudiu Sergentu and Sharma, Prachi and Shepard, Ron and Shu, Yinan and Staab, Jakob K. and Straatsma, Tjerk P. and S{\o}rensen, Lasse Kragh and Tenorio, Bruno Nunes Cabral and Donald G. Truhlar and Ungur, Liviu and Vacher, Morgane and Veryazov, Valera and Vo{\ss}, Torben Arne and Weser, Oskar and Wu, Dihua and Yang, Xuchun and Yarkony, David and Zhou, Chen and Zobel, J. Patrick and Lindh, Roland}
}
