The DOI matches its Crossref record; 24 of the 24 references it cites were found in a registry or an index.
The coupled pair functional (CPF). A size consistent modification of the CI(SD) based on an energy functional
Abstract
A modification of the CI(SD) energy functional is proposed which leads to size consistency through the use of partial normalization denominators. The method is derived from simple principles: correct description of separated two-electron systems and certain invariance requirements. This approach is connected to CEPA-1. The theoretical framework allows for a simple rationalization of connections between CI(SD), CEPA-1, and the linear version of CP–MET. As demonstrative applications we report comparisons with full CI calculations for BH, NH3, H2O, HF, and Re, De for F2, N2, O2, Cl2, NO, and CO obtained for very large basis sets.
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Cites
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THE CONSTRUCTION AND INTERPRETATION OF MCSCF WAVEFUNCTIONS
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Structure, stability, and fragmentation of small carbon clusters
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Electronic and Atomic Structure, and Magnetism of Transition-Metal Clusters
Alonso, J. A. (2000) · Chemical Reviews · doi:10.1021/cr980391o · Cited by 549
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
Progress and Challenges in the Calculation of Electronic Excited States
González, L., Escudero, D., & Serrano‐Andrés, L. (2012) · ChemPhysChem · doi:10.1002/cphc.201100200 · Cited by 429
Metadata
- Authors
- Ahlrichs, R., Scharf, P., & Ehrhardt, C.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1985-01-15
- Volume
- 82
- Issue
- 2
- Pages
- 890-898
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2090912545
- Cited by
- 494
- References
- 24
- FWCI
- 32.18
- Type
- journal article
- Language
- en
- Open access
- closed
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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.
