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A diagnostic for determining the quality of single-reference electron correlation methods
Open accessAbstract
It was recently proposed that the Euclidian norm of the t1 vector of the coupled-cluster wave function (normalized by the number of electrons included in the correlation procedure) could be used to determine whether a single-reference-based electron correlation procedure is appropriate. This diagnostic T1 is defined for use with self-consistent-field molecular orbitals and is invariant to the same orbital rotations as the coupled-cluster energy. T1 is investigated for several different chemical systems which exhibit a range of multireference behavior and is shown to be an excellent measure of the importance of nondynamical electron correlation and is far superior to C0 from a singles and doubles configuration interaction wave function. It is further suggested that when the aim is to recover a large fraction of the dynamical electron correlation energy, a large T1 (i.e., >0.02) probably indicates the need for a multireference electron correlation procedure.
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Cited by
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Metadata
- Authors
- Lee, T. J., & Taylor, P. R.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 2009-06-19
- Volume
- 36
- Issue
- S23
- Pages
- 199-207
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2165131446
- Cited by
- 1,387
- References
- 0
- FWCI
- 11.15
- Type
- journal article
- Language
- en
- Open access
- green
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- Lee, T. J., & Taylor, P. R. (2009). A diagnostic for determining the quality of single-reference electron correlation methods. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560360824
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