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A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations
Abstract
An efficient method is presented for evaluating two-electron Cartesian Gaussian integrals, and their first derivatives with respect to nuclear coordinates. It is based on the recurrence relation (RR) of Obara and Saika [J. Chem. Phys. 84, 3963 (1986)], and an additional new RR, which are combined together in a general algorithm applicable to any angular momenta. This algorithm exploits the fact that the new RR can be applied outside contraction loops. It is shown, by floating point operation counts and comparative timings, to be generally superior to existing methods, particularly for basis sets containing d functions.
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Cited by
Psi4: an open‐source ab initio electronic structure program
Turney, J. M., Simmonett, A. C., Parrish, R. M., Hohenstein, E. G., Evangelista, F. A., Fermann, J. T., Mintz, B. J., Burns, L. A., Wilke, J. J., Abrams, M. L., et al. (2012) · WIREs Computational Molecular Science · doi:10.1002/wcms.93 · Cited by 1,083
PSI3: An open‐source Ab Initio electronic structure package
Crawford, T. D., Sherrill, C. D., Valeev, E. F., Fermann, J. T., King, R. A., Leininger, M. L., Brown, S. T., Janssen, C. L., Seidl, E. T., Kenny, J. P., et al. (2007) · Journal of Computational Chemistry · doi:10.1002/jcc.20573 · Cited by 271
Metadata
- Authors
- Head-Gordon, M., & Pople, J. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1988-11-01
- Volume
- 89
- Issue
- 9
- Pages
- 5777-5786
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2057061175
- Cited by
- 430
- References
- 0
- FWCI
- 7.18
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations. https://app.cochat.ai/papers/10.1063/1.455553
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- Head-Gordon, M., & Pople, J. A. (1988). A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations. The Journal of Chemical Physics. https://doi.org/10.1063/1.455553
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