Efficient molecular numerical integration schemes
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- Type
- article
- Published
- 1995-01-01
- Cited by
- 2,062
- References
- 21
- OpenAlex
- https://openalex.org/W1963683620
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:93330286
Keywords
Numerical integration, Quadrature (astronomy), Grid, Chebyshev filter, Gauss
References
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- A standard grid for density functional calculations
- Atomic Radii in Crystals
- Density functional Gaussian‐type‐orbital approach to molecular geometries, vibrations, and reaction energies
- A multicenter numerical integration scheme for polyatomic molecules
- Inhomogeneous Electron Gas
- Numerical integration for polyatomic systems
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
- ELECTRONIC STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS: THE PROGRAM SYSTEM TURBOMOLE
- Automatic numerical integration techniques for polyatomic molecules
- The crystal structure of dimanganese decacarbonyl Mn2(CO)10
- Analytic second derivatives of the gradient-corrected density functional energy. Effect of quadrature weight derivatives
- Neues zum Raumproblem der Tetrahalogenide der IV. Gruppe
- Fully optimized contracted Gaussian basis sets for atoms Li to Kr
- Density-functional exchange-energy approximation with correct asymptotic behavior.
- Handbook of Mathematical Functions.
- Quadrature schemes for integrals of density functional theory
- Self-Consistent Equations Including Exchange and Correlation Effects
- Report on Notation for the Spectra of Polyatomic Molecules
- Structural Inorganic Chemistry
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- Electronegativity in Quantum Chemistry
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