The DOI matches its Crossref record; 25 of the 25 references it cites were found in a registry or an index.
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
Abstract
Abstract A perturbative correction to the method of configuration interaction with single substitutions (CIS) is presented. This CIS (D) correction approximately introduces the effect of double substitutions which are absent in CIS excited states. CIS (D) is a second-order perturbation expansion of the coupled-cluster excited state method, restricted to single and double substitutions, in a series in which CIS is zeroth order, and the first-order correction vanishes. CIS (D) excitation energies are size consistent and the calculational complexity scales with the fifth power of molecular size, akin to second-order Moller-Plesset theory for the ground state. Calculations on singlet excited states of ethylene, formaldehyde, acetaldehyde, butadiene and benzene show that CIS (D) is a uniform improvement over CIS. CIS (D) appears to be a promising method for examining excited states of large molecules, where more accurate methods are not feasible.
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Cites
Note on an Approximation Treatment for Many-Electron Systems
Møller, C., & Plesset, M. S. (1934) · Physical Review · doi:10.1103/physrev.46.618 · Cited by 14,614
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Frisch, M. J., Pople, J. A., & Binkley, J. S. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447079 · Cited by 8,561
Second-order perturbation theory with a CASSCF reference function
Andersson, K., Malmqvist, P. A., Roos, B. O., Sadlej, A. J., & Wolinski, K. (1990) · The Journal of Physical Chemistry · doi:10.1021/j100377a012 · Cited by 3,331
MP2 energy evaluation by direct methods
Head-Gordon, M., Pople, J. A., & Frisch, M. J. (1988) · Chemical Physics Letters · doi:10.1016/0009-2614(88)85250-3 · Cited by 2,799
Self-citationStanton, J. F., & Bartlett, R. J. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464746 · Cited by 2,599
Toward a systematic molecular orbital theory for excited states
Foresman, J. B., Head-Gordon, M., Pople, J. A., & Frisch, M. J. (1992) · The Journal of Physical Chemistry · doi:10.1021/j100180a030 · Cited by 2,386
Self-citationElectron interaction in unsaturated hydrocarbons
Pople, J. A. (1953) · Transactions of the Faraday Society · doi:10.1039/tf9534901375 · Cited by 2,053
Pariser, R., & Parr, R. G. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1698929 · Cited by 1,983
Pariser, R., & Parr, R. G. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1699030 · Cited by 1,645
Theoretical models incorporating electron correlation
Pople, J. A., Binkley, J. S., & Seeger, R. (2009) · International Journal of Quantum Chemistry · doi:10.1002/qua.560100802 · Cited by 1,604
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Software update: The ORCA program system—Version 5.0
Neese, F. (2022) · WIREs Computational Molecular Science · doi:10.1002/wcms.1606 · Cited by 4,963
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
Dreuw, A., & Head-Gordon, M. (2005) · Chemical Reviews · doi:10.1021/cr0505627 · Cited by 2,722
Self-citationResponse functions in the CC3 iterative triple excitation model
Christiansen, O., Koch, H., & Jo/rgensen, P. (1995) · The Journal of Chemical Physics · doi:10.1063/1.470315 · Cited by 579
Double-hybrid density functional theory for excited electronic states of molecules
Grimme, S., & Neese, F. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2772854 · Cited by 522
The Configuration Interaction Method: Advances in Highly Correlated Approaches
David Sherrill, C., & Schaefer, H. F. (1999) · Advances in Quantum Chemistry · doi:10.1016/s0065-3276(08)60532-8 · Cited by 447
Metadata
- Authors
- Head-Gordon, M., Rico, R. J., Oumi, M., & Lee, T. J.
- Venue
- Chemical Physics Letters
- Publisher
- Elsevier BV
- Published
- 1994-03
- Volume
- 219
- Issue
- 1-2
- Pages
- 21-29
- ISSN
- 0009-2614 (ISSN-L)
- OpenAlex
- W2060858284
- Cited by
- 699
- References
- 25
- Type
- journal article
- Language
- en
- Open access
- closed
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- Head-Gordon, M., Rico, R. J., Oumi, M., & Lee, T. J. (1994). A doubles correction to electronic excited states from configuration interaction in the space of single substitutions. Chemical Physics Letters. https://doi.org/10.1016/0009-2614(94)00070-0
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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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