Computational quantum chemistry : an interactive guide to basis set theory /

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Bibliographische Detailangaben
1. Verfasser: Quinn, Charles M.
Format: Printed Book
Veröffentlicht: San Diego, Calif. : Academic Press, c2002.
Schlagworte:
Gaussian basis sets (Quantum mechanics)
Quantum chemistry
Online Zugang:Table of contents
Publisher description
Inhaltsangabe:
  • Machine generated contents note: 1 Essential atomic orbital theory
  • 11 Atomic orbitals for the hydrogen atom
  • 12 Radial distribution functions for the hydrogen atom
  • 13 Radial wave functions for many-electron atoms
  • 14 Slater-type orbitals
  • 15 Gaussian-type functions-the Isto-3g) minimal basis set
  • 16 isto-ng) basis sets
  • 17 Scaling factors
  • 18 The (4s/2s) basis set, polarization and scaling factors for molecular
  • environments
  • 19 Gaussian-lobe and other Gaussian basis sets
  • 2 Numerical integration
  • 21 Numerical integration
  • 22 Application of Simpson's rule to calculate a normalization integral
  • 23 Calculations of normalization constants over the angular coordinates
  • 24 Numerical integration in a cylindrical volume: diatomic and linear
  • molecular geometries
  • 25 Calculation of the overlap integral between Is orbitals in a Gaussian
  • basis
  • 26 Designing Gaussian basis sets to model Slater orbitals
  • 3 Orthonormality
  • 31 Orthonormality in Slater orbital and basis set theory
  • 32 Orthonormality and Slater orbitals
  • 33 Orthonormality and Gaussian orbitals
  • 34 Orthonormality and double-zeta Slater orbitals
  • 35 Orthonormality and split-basis or double-zeta Gaussian basis sets
  • 36 The Jacobi transformation, diagonalization of a symmetric matrix and
  • canonical orthogonalization
  • 37 The S-1/2 'trick'
  • 38 Symmetric orthonormalization
  • 4 The hydrogen atom -numerical solutions
  • 41 Eigenvalue calculations for hydrogen based on analytical functions
  • 42 Calculations using Slater orbitals
  • 43 Calculations with Gaussian functions
  • 44 Calculations with split-basis [split-valence] sets
  • 45 Review of results for the ls and 2s orbital energies in hydrogen
  • 5 The helium atom and the self-consistent field
  • 51 Hartree's analysis of the helium atom problem
  • 52 Calculations with modified hydrogen atom wave functions
  • 53 The Hall-Roothaan equations, the orbital approximation and
  • the modem Hartree-Fock self-consistent field method
  • 54 Calculations using Slater DZ functions
  • 55 Gaussian basis set calculations for the helium atom-two-electron
  • integrals over Gaussian basis functions
  • 56 A HFS-SCF calculation with split-basis 14-31) for helium
  • 57 Helium, singlet and triplet excited states, electron spin and the role
  • of the Exchange integral
  • 6 One- and two-electron diatoms
  • 61 Calculations using hydrogen Is orbitals
  • 62 Sto-3g calculations for H2+
  • 63 Calculations using Gaussian basis sets with the exact evaluation of
  • integrals using Fourier transforms
  • 64 Calculations involving the two-electron terms; the Isto-3g)
  • HF-SCF results for dihydrogen
  • 65 The standard form for the results of HFS-SCF calculations
  • 66 The Isto-3g) HFS-SCF calculation for HeH+
  • 67 Polarization functions, Gaussian lobes and higher-order Gaussian
  • basis sets
  • 68 Epilogue.

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