The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
| Title: | The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry |
|---|---|
| Authors: | Li Manni G.; Fdez. Galvan I.; Alavi A.; Aleotti F.; Aquilante F.; Autschbach J.; Avagliano D.; Baiardi A.; Bao J. J.; Battaglia S.; Birnoschi L.; Blanco-Gonzalez A.; Bokarev S. I.; Broer R.; Cacciari R.; Calio P. B.; Carlson R. K.; Carvalho Couto R.; Cerdan L.; Chibotaru L. F.; Chilton N. F.; Church J. R.; Conti I.; Coriani S.; Cuellar-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.; Ferre N.; Filatov M.; Gagliardi L.; Garavelli M.; Gonzalez 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.; Krosnicki M.; Kumaar A. A.; Larsson E. D.; Lehtola S.; Lepetit M. -B.; Lischka H.; Lopez Rios P.; Lundberg M.; Ma D.; Mai S.; Marquetand P.; Merritt I. C. D.; Montorsi F.; Morchen 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-Sanjuan D.; Romig T.; Safari A. A.; Sanchez-Mansilla A.; Sand A. M.; Schapiro I.; Scott T. R.; Segarra-Marti J.; Segatta F.; Sergentu D. -C.; Sharma P.; Shepard R.; Shu Y.; Staab J. K.; Straatsma T. P.; Sorensen 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. |
| Contributors: | Li Manni, G.; Fde, z. Galvan I.; Alavi, A.; Aleotti, F.; Aquilante, F.; Autschbach, J.; Avagliano, D.; Baiardi, A.; Bao, J. J.; Battaglia, S.; Birnoschi, L.; Blanco-Gonzalez, A.; Bokarev, S. I.; Broer, R.; Cacciari, R.; Calio, P. B.; Carlson, R. K.; Carvalho Couto, R.; Cerdan, L.; Chibotaru, L. F.; Chilton, N. F.; Church, J. R.; Conti, I.; Coriani, S.; Cuellar-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.; Ferre, N.; Filatov, M.; Gagliardi, L.; Garavelli, M.; Gonzalez, 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.; Krosnicki, M.; Kumaar, A. A.; Larsson, E. D.; Lehtola, S.; Lepetit, M. -B.; Lischka, H.; Lopez Rios, P.; Lundberg, M.; Ma, D.; Mai, S.; Marquetand, P.; Merritt, I. C. D.; Montorsi, F.; Morchen, 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-Sanjuan, D.; Romig, T.; Safari, A. A.; Sanchez-Mansilla, A.; Sand, A. M.; Schapiro, I.; Scott, T. R.; Segarra-Marti, J.; Segatta, F.; Sergentu, D. -C.; Sharma, P.; Shepard, R.; Shu, Y.; Staab, J. K.; Straatsma, T. P.; Sorensen, L. K.; Tenorio, B. N. C.; Truhlar, D. G.; Ungur, L.; Vacher, M.; Veryazov, V. |
| Publication Year: | 2023 |
| Collection: | IRIS Università degli Studi di Bologna (CRIS - Current Research Information System) |
| Subject Terms: | Quantum Chemistry; Software development; Chemical calculations |
| Description: | 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. |
| Document Type: | article in journal/newspaper |
| File Description: | STAMPA |
| Language: | English |
| Relation: | info:eu-repo/semantics/altIdentifier/pmid/37216210; info:eu-repo/semantics/altIdentifier/wos/WOS:001049599400001; volume:19; issue:20; firstpage:6933; lastpage:6991; numberofpages:59; journal:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; https://hdl.handle.net/11585/952790 |
| DOI: | 10.1021/acs.jctc.3c00182 |
| Availability: | https://hdl.handle.net/11585/952790; https://doi.org/10.1021/acs.jctc.3c00182; https://pubs.acs.org/doi/10.1021/acs.jctc.3c00182 |
| Rights: | info:eu-repo/semantics/openAccess |
| Accession Number: | edsbas.2C6C1753 |
| Database: | BASE |