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GAUSSIAN BASIS SETS AND MOLECULAR INTEGRALS

1995; Linguagem: Inglês

10.1142/9789812832115_0001

1793-0766

Trygve Helgaker, Peter R. Taylor,

Astro and Planetary Science

Advanced Series in Physical ChemistryModern Electronic Structure Theory, pp. 725-856 (1995) No AccessGAUSSIAN BASIS SETS AND MOLECULAR INTEGRALSTrygve Helgaker and Peter R. TaylorTrygve HelgakerDepartment of Chemistry, University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway and Peter R. TaylorSan Diego Supercomputer Center, P.O. Box 85608, San Diego, California 92186-9784, USAhttps://doi.org/10.1142/9789812832115_0001Cited by:53 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: The following sections are included: Introduction Qualitative Considerations Quantum Chemistry of Some Model Systems Molecular Orbitals and Electron Correlation Slater Orbitals and Gaussian Orbitals Correlating Orbitals Gaussian Basis Sets Basis Set Convergence Contracted Gaussians from Fits to STO's Contracted Gaussians from Atomic Calculations Segmented Versus General Contractions Even-Tempered Sequences Polarization Functions Correlated Calculations Basis Sets for SCF Calculations Small Basis Sets Larger Basis Sets Extended Basis Sets Basis Sets for Correlated Calculations Nondynamical Correlation Small Basis Sets Atomic Natural Orbitals Correlation-Consistent Basis Sets Basis Set Recommendations Basis Sets and Molecular Properties Basis Functions and Energy Derivatives Spectroscopic Constants Electric Properties Magnetic Properties Basis Set Recommendations Basis Set Superposition Error Counterpoise Correction Basis Set Improvements and BSSE Basis Sets: Miscellaneous Topics Excited and Ionized States Core Correlation Bond Functions Molecular Integrals — Introduction Charge Distributions Properties of GTO's Hermite Gaussian Functions Overlap Distributions Overlap Distributions by Recursion Simple One-Electron Integrals Multipole Moments Momentum and Kinetic Energy Integrals Coulomb Integrals Electrostatics for Gaussian Charge Distributions The Incomplete Gamma Function Hermite Integrals Cartesian Integrals The Obara–Saika Scheme Integral Prescreening Integrals over CGTO's Cartesian Gaussian Integrals Spherical Harmonic Gaussian Integrals Property Integrals Geometrical Derivative Integrals Derivatives of London Orbitals Spin-Orbit Integrals Rys Quadrature Molecular Symmetry and Integrals Symmetry-Distinct Integrals over CGTO's Symmetry-Adapted Basis Functions Computational Implementations Differentiated Integrals and Symmetry Conclusions Acknowledgments References FiguresReferencesRelatedDetailsCited By 53Gaussian basis functions for an orbital‐free‐related density functional theory of atomsPhil A. 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