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Cited by 411

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)

Levine, Benjamin G., Coe, Joshua D., Martínez, Todd J.·2008·The Journal of Physical Chemistry B
DOI 10.1021/jp0761618
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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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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
DOI
10.1021/jp0761618
OpenAlex
W2028770952
Cited by
411
References
45
FWCI
3.87
Type
journal article
Language
en
Open access
closed

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.