The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
A multicenter numerical integration scheme for polyatomic molecules
Abstract
We propose a simple scheme for decomposition of molecular functions into single-center components. The problem of three-dimensional integration in molecular systems thus reduces to a sum of one-center, atomic-like integrations which are treated using standard numerical techniques in spherical polar coordinates. The resulting method is tested on representative diatomic and polyatomic systems for which we obtain five- or six-figure accuracy using a few thousand integration points per atom.
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Citations
Cites
Handbook of Mathematical Functions
McQuarrie, D. A. (1966) · American Journal of Physics · doi:10.1119/1.1972842 · Cited by 40,433
Cited by
Multiwfn: A multifunctional wavefunction analyzer
Lu, T., & Chen, F. (2012) · Journal of Computational Chemistry · doi:10.1002/jcc.22885 · Cited by 45,371
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Self-citationBecke, A. D. (1996) · The Journal of Chemical Physics · doi:10.1063/1.470829 · Cited by 2,769
Self-citationMardirossian, N., & Head-Gordon, M. (2017) · Molecular Physics · doi:10.1080/00268976.2017.1333644 · Cited by 2,307
The performance of a family of density functional methods
Johnson, B. G., Gill, P. M. W., & Pople, J. A. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464906 · Cited by 1,924
Metadata
- Authors
- Becke, A. D.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1988-02-15
- Volume
- 88
- Issue
- 4
- Pages
- 2547-2553
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1985583109
- Cited by
- 2,731
- References
- 1
- FWCI
- 7.63
- Type
- journal article
- Language
- en
- Open access
- closed
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