Downloads provided by UsageCountsThe OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Copyright policy )NNF| unidentified ,
EC| TR-AES ,
NSF| Collaborative Research: Aggregation Mechanisms in Carbon Nanomaterials Based on Pi-conjugated Polycyclic Aromatic Hydrocarbons ,
DFG| unidentified ,
AKA| Fully numerical methods for quantum chemistry ,
EC| ContraVib ,
NSF| Multiconfiguration Pair-Density Functional Theory for Spectroscopy and Photochemistry ,
VR| unidentified ,
EC| JUNIOR LEADER ,
IRFD| unidentified ,
EC| QC-SQUARED ,
NSF| S2I2: Impl: The Molecular Sciences Software Institute ,
EC| TREX ,
DFG| Light Controlled Reactivity of Metal Complexes ,
NSF| Extending the Range of Nonadiabatic Processes that Can Be Treated with Analytic Representations of Coupled Potential Energy Surfaces ,
kawforskning| unidentified ,
AKA| Fully numerical methods for quantum chemistry ,
NSF| Femtosecond Time-Resolved Studies of the First 200 fs Photochemical and Photophysical Relaxation Dynamics in the Gas and Liquid Phases
Li Manni, Giovanni; Fdez. Galván, Ignacio; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; +101 Authors
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;
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
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.
United Kingdom, Sweden, Spain, Netherlands, Italy, Austria, Denmark, United Kingdom, Italy, France, Denmark, Belgium
- University of California, Irvine United States
- The University of Texas System United States
- Max Planck Society Germany
- University of Vienna Austria
- University of Chicago United States
Wave function, Hamiltonians, 104022 Theoretical chemistry, Interfaces, PARAMAGNETIC METAL-COMPLEXES, Physics, Atomic, Molecular & Chemical, 0601 Biochemistry and Cell Biology, Quantum mechanics, Chemical calculations, DENSITY-FUNCTIONAL THEORY, 102009 Computer simulation, UNITARY-GROUP APPROACH, Teoretisk kemi, [CHIM] Chemical Sciences, [CHIM]Chemical Sciences, MATRIX RENORMALIZATION-GROUP, 0307 Theoretical and Computational Chemistry, FULL CONFIGURATION-INTERACTION, Theoretical Chemistry, CORRELATED-PARTICIPATING-ORBITALS, 3406 Physical chemistry, Science & Technology, Chemical Physics, Chemistry, Physical, Physics, 103036 Theoretische Physik, 0803 Computer Software, 540, GENERALIZED GRADIENT APPROXIMATION, Chemistry, 103036 Theoretical physics, 104022 Theoretische Chemie, 2ND-ORDER PERTURBATION-THEORY, ANO BASIS-SETS, Physical Sciences, Quantum Chemistry, Software development, Chemical calculations, CONSISTENT-FIELD METHOD, 3407 Theoretical and computational chemistry, 102009 Computersimulation
Wave function, Hamiltonians, 104022 Theoretical chemistry, Interfaces, PARAMAGNETIC METAL-COMPLEXES, Physics, Atomic, Molecular & Chemical, 0601 Biochemistry and Cell Biology, Quantum mechanics, Chemical calculations, DENSITY-FUNCTIONAL THEORY, 102009 Computer simulation, UNITARY-GROUP APPROACH, Teoretisk kemi, [CHIM] Chemical Sciences, [CHIM]Chemical Sciences, MATRIX RENORMALIZATION-GROUP, 0307 Theoretical and Computational Chemistry, FULL CONFIGURATION-INTERACTION, Theoretical Chemistry, CORRELATED-PARTICIPATING-ORBITALS, 3406 Physical chemistry, Science & Technology, Chemical Physics, Chemistry, Physical, Physics, 103036 Theoretische Physik, 0803 Computer Software, 540, GENERALIZED GRADIENT APPROXIMATION, Chemistry, 103036 Theoretical physics, 104022 Theoretische Chemie, 2ND-ORDER PERTURBATION-THEORY, ANO BASIS-SETS, Physical Sciences, Quantum Chemistry, Software development, Chemical calculations, CONSISTENT-FIELD METHOD, 3407 Theoretical and computational chemistry, 102009 Computersimulation
selected citations These citations are derived from selected sources.This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).279 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Top 0.1% influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Top 10% impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Top 0.1% views 32 downloads 38 - 32views38downloads
selected citations
Citations provided by BIP!
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
Citations provided by BIP!popularityPopularity provided by BIP!
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
Popularity provided by BIP!influenceInfluence provided by BIP!
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
Influence provided by BIP!impulseImpulse provided by BIP!
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
Impulse provided by BIP!viewsViews provided by UsageCounts
Views provided by UsageCountsdownloadsDownloads provided by UsageCounts
Downloads provided by UsageCounts 279
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