The DOI matches its Crossref record; 135 of the 135 references it cites were found in a registry or an index.
Modern quantum chemistry with [Open]Molcas
Open accessAbstract
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.
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Cites
Density matrix formulation for quantum renormalization groups
White, S. R. (1992) · Physical Review Letters · doi:10.1103/physrevlett.69.2863 · Cited by 7,702
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
Pronk, S., Páll, S., Schulz, R., Larsson, P., Bjelkmar, P., Apostolov, R., Shirts, M. R., Smith, J. C., Kasson, P. M., van der Spoel, D., et al. (2013) · Bioinformatics · doi:10.1093/bioinformatics/btt055 · Cited by 7,473
Handbook on the Physics and Chemistry of Rare Earths
Collectif, C. (2015) · Elsevier eBooks · Cited by 6,649
Molecular dynamics with electronic transitions
Tully, J. C. (1990) · The Journal of Chemical Physics · doi:10.1063/1.459170 · Cited by 4,000
Density-matrix algorithms for quantum renormalization groups
White, S. R. (1993) · Physical Review B · doi:10.1103/physrevb.48.10345 · Cited by 3,244
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Encyclopedia of Computational Chemistry
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Introduction of n-electron valence states for multireference perturbation theory
Angeli, C., Cimiraglia, R., Evangelisti, S., Leininger, T., & Malrieu, J.-P. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1361246 · Cited by 1,951
Molecular magnetic hysteresis at 60 kelvin in dysprosocenium
Goodwin, C. A. P., Ortu, F., Reta, D., Chilton, N. F., & Mills, D. P. (2017) · Nature · doi:10.1038/nature23447 · Cited by 1,907
Magnetic hysteresis up to 80 kelvin in a dysprosium metallocene single-molecule magnet
Guo, F.-S., Day, B. M., Chen, Y.-C., Tong, M.-L., Mansikkamäki, A., & Layfield, R. A. (2018) · Science · doi:10.1126/science.aav0652 · Cited by 1,900
Metadata
- Authors
- Aquilante, F., Autschbach, J., Baiardi, A., Battaglia, S., Borin, V. A., Chibotaru, L. F., Conti, I., De Vico, L., Delcey, M., Fdez. Galván, I., Ferré, N., Freitag, L., Garavelli, M., Gong, X., Knecht, S., Larsson, E. D., Lindh, R., Lundberg, M., Malmqvist, P. Å., Nenov, A., Norell, J., Odelius, M., Olivucci, M., Pedersen, T. B., Pedraza-González, L., Phung, Q. M., Pierloot, K., Reiher, M., Schapiro, I., Segarra-Martí, J., Segatta, F., Seijo, L., Sen, S., Sergentu, D.-C., Stein, C. J., Ungur, L., Vacher, M., Valentini, A., & Veryazov, V.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2020-06-05
- Volume
- 152
- Issue
- 21
- Pages
- 214117-214117
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W3033513062
- Cited by
- 499
- References
- 135
- FWCI
- 28.39
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Aquilante, F., Autschbach, J., Baiardi, A., Battaglia, S., Borin, V. A., Chibotaru, L. F., Conti, I., De Vico, L., Delcey, M., Fdez. Galván, I., Ferré, N., Freitag, L., Garavelli, M., Gong, X., Knecht, S., Larsson, E. D., Lindh, R., Lundberg, M., Malmqvist, P. Å., . . . Veryazov, V. (2020). Modern quantum chemistry with [Open]Molcas. The Journal of Chemical Physics. https://doi.org/10.1063/5.0004835
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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