The DOI matches its Crossref record; 35 of the 35 references it cites were found in a registry or an index.
Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
Open accessAbstract
The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky [J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state complete active space second-order perturbation theory (XMS-CASPT2). The first-order wavefunction is expanded in terms of the union of internally contracted basis functions generated from all the reference functions, which guarantees invariance of the theory with respect to unitary rotations of the reference functions. The method yields improved potentials in the vicinity of avoided crossings and conical intersections. The theory for computing nuclear energy gradients for MS-CASPT2 and XMS-CASPT2 is also presented and the first implementation of these gradient methods is reported. A number of illustrative applications of the new methods are presented.
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Cites
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Self-citationSecond-order perturbation theory with a CASSCF reference function
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Cited by
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
Self-citationModern multireference methods and their application in transition metal chemistry
Khedkar, A., & Roemelt, M. (2021) · Physical Chemistry Chemical Physics · doi:10.1039/d1cp02640b · Cited by 51
Metadata
- Authors
- Shiozaki, T., Győrffy, W., Celani, P., & Werner, H.-J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2011-08-28
- Volume
- 135
- Issue
- 8
- Pages
- 081106-081106
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2040770475
- Cited by
- 561
- References
- 35
- FWCI
- 4.69
- Type
- journal article
- Language
- en
- Open access
- bronze
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