The DOI matches its Crossref record; 34 of the 34 references it cites were found in a registry or an index.
Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model
Abstract
The nondynamical correlation energy may be defined as the difference between full configuration interaction within the space of all valence orbitals and a single determinant of molecular orbitals (Hartree–Fock theory). In order to describe bond breaking, diradicals, and other electronic structure problems where Hartree–Fock theory fails, a reliable description of nondynamical correlation is essential as a starting point. Unfortunately, the exact calculation of nondynamical correlation energy, as defined above, involves computational complexity that grows exponentially with molecular size and is thus unfeasible beyond systems of just two or three heavy atoms. We introduce a new hierarchy of feasible approximations to the nondynamical correlation energy based on coupled-cluster theory with variationally optimized orbitals. The simplest member of this hierarchy involves connected double excitations within the variationally optimized valence active space and may be denoted as VOO-CCD, or VOD. VOO-CCD is size-consistent, has computational complexity proportional to the sixth power of molecule size, and is expected to accurately approximate the nondynamical correlation energy in such cases as single bond dissociation, diradicals, and anti-ferromagnetic coupling. We report details of our implementation of VOO-CCD and illustrate that it does indeed accurately recover the nondynamical correlation energy for challenging multireference problems such as the torsion of ethylene and chemical bond breaking.
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Cites
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Self-citationA full coupled-cluster singles and doubles model: The inclusion of disconnected triples
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Cited by
Shao, Y., Head-Gordon, M., & Krylov, A. I. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1545679 · Cited by 722
Self-citationQ-Chem 2.0: a high-performanceab initio electronic structure program package
Kong, J., White, C. A., Krylov, A. I., Sherrill, D., Adamson, R. D., Furlani, T. R., Lee, M. S., Lee, A. M., Gwaltney, S. R., Adams, T. R., et al. (2000) · Journal of Computational Chemistry · doi:10.1002/1096-987x(200012)21:16<1532::aid-jcc10>3.0.co;2-w · Cited by 629
Self-citationSize-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
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Kowalski, K., & Piecuch, P. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481769 · Cited by 440
Metadata
- Authors
- Krylov, A. I., Sherrill, C. D., Byrd, E. F. C., & Head-Gordon, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1998-12-22
- Volume
- 109
- Issue
- 24
- Pages
- 10669-10678
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2097713051
- Cited by
- 260
- References
- 34
- FWCI
- 6.13
- Type
- journal article
- Language
- en
- Open access
- closed
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- Krylov, A. I., Sherrill, C. D., Byrd, E. F. C., & Head-Gordon, M. (1998). Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model. The Journal of Chemical Physics. https://doi.org/10.1063/1.477764
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