The DOI matches its Crossref record; 45 of the 45 references it cites were found in a registry or an index.
Optimizing Conical Intersections without Derivative Coupling Vectors: Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)
Abstract
We introduce a new method for optimizing minimal energy conical intersections (MECIs), based on a sequential penalty constrained optimization in conjunction with a smoothing function. The method is applied to optimize MECI geometries using the multistate formulation of second-order multireference perturbation theory (MS-CASPT2). Resulting geometries and energetics for conjugated molecules including ethylene, butadiene, stilbene, and the green fluorescent protein chromophore are compared with state-averaged complete active space self-consistent field (SA-CASSCF) and, where possible, benchmark multireference single- and double-excitation configuration interaction (MRSDCI) optimizations. Finally, we introduce the idea of "minimal distance conical intersections", which are points on the intersection seam that lie closest to some specified geometry such as the Franck-Condon point or a local minimum on the excited state.
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Cites
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Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., & Tkatchenko, A. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00107 · Cited by 849
CREST—A program for the exploration of low-energy molecular chemical space
Pracht, P., Grimme, S., Bannwarth, C., Bohle, F., Ehlert, S., Feldmann, G., Gorges, J., Müller, M., Neudecker, T., Plett, C., et al. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0197592 · Cited by 574
Shiozaki, T., Győrffy, W., Celani, P., & Werner, H.-J. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3633329 · Cited by 561
Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics
Domcke, W., & Yarkony, D. R. (2012) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-032210-103522 · Cited by 508
Nonadiabatic Events and Conical Intersections
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Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
Park, J. W., Al-Saadon, R., MacLeod, M. K., Shiozaki, T., & Vlaisavljevich, B. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00496 · Cited by 155
Lin, Z., Kohn, A. W., & Van Voorhis, T. (2020) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b08292 · Cited by 78
Harabuchi, Y., Taketsugu, T., & Maeda, S. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp02103k · Cited by 68
Kohn, A. W., Lin, Z., & Van Voorhis, T. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b01243 · Cited by 58
Ultrafast Charge Transfer of a Valence Double Hole in Glycine Driven Exclusively by Nuclear Motion
Li, Z., Vendrell, O., & Santra, R. (2015) · Physical Review Letters · doi:10.1103/physrevlett.115.143002 · Cited by 40
Excited-state antiaromaticity relief drives facile photoprotonation of carbons in aminobiphenyls
Draženović, J., Laconsay, C. J., Došlić, N., I-Chia Wu, J., & Basarić, N. (2024) · Chemical Science · doi:10.1039/d4sc00642a · Cited by 15
Metadata
- Authors
- Levine, B. G., Coe, J. D., & Martínez, T. J.
- Venue
- The Journal of Physical Chemistry B
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-12-15
- Volume
- 112
- Issue
- 2
- Pages
- 405-413
- ISSN
- 1520-5207 (ISSN-L)
- 1520-6106
- OpenAlex
- W2028770952
- Cited by
- 411
- References
- 45
- FWCI
- 3.87
- Type
- journal article
- Language
- en
- Open access
- closed
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