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Three‐dimensional numerical integration for electronic structure calculations
Abstract
Two three‐dimensional numerical schemes are presented for molecular integrands such as matrix alements of one‐electron operators occuring in the Fock operator and expectation values of one‐electron operators describing molecular properties. The schemes are based on a judicious partitioning of space so that product‐Gauss integration rules can be used in each region. Convergence with the number of integration points is such that very high accuracy (8–10 digits) may be obtained with obtained with a modest number of points. The use of point group symmetry to reduce the required number of points is discussed. Examples are given for overlap, nuclear potential, and electric field gradient integrals.
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Cited by
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment
Fonseca Guerra, C., Bickelhaupt, F. M., Snijders, J. G., & Baerends, E. J. (2000) · Journal of the American Chemical Society · doi:10.1021/ja993262d · Cited by 448
Atomic Structure of the DNA Repair [4Fe-4S] Enzyme Endonuclease III
Kuo, C.-F., McRee, D. E., Fisher, C. L., O'Handley, S. F., Cunningham, R. P., & Tainer, J. A. (1992) · Science · doi:10.1126/science.1411536 · Cited by 289
Adenine Tautomers: Relative Stabilities, Ionization Energies, and Mismatch with Cytosine
Fonseca Guerra, C., Bickelhaupt, F. M., Saha, S., & Wang, F. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp057275r · Cited by 127
Metadata
- Authors
- Boerrigter, P. M., Te Velde, G., & Baerends, J. E.
- Venue
- International Journal of Quantum Chemistry
- Publisher
- Wiley
- Published
- 1988-02
- Volume
- 33
- Issue
- 2
- Pages
- 87-113
- ISSN
- 0020-7608 (ISSN-L)
- 1097-461X
- OpenAlex
- W2123195204
- Cited by
- 757
- References
- 0
- FWCI
- 5.39
- Type
- journal article
- Language
- en
- Open access
- closed
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- Boerrigter, P. M., Te Velde, G., & Baerends, J. E. (1988). Three‐dimensional numerical integration for electronic structure calculations. International Journal of Quantum Chemistry. https://doi.org/10.1002/qua.560330204
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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.
